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- ChemComp-P13: N-[2-(3-AMINOPROPOXY)-5-(1H-INDOL-5-YL)BENZYL]-N-(2-PIPERAZIN-1-Y... -

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Basic information

EntryDatabase: PDB chemical components / ID: P13
NameName: N-[2-(3-aminopropoxy)-5-(1H-indol-5-yl)benzyl]-N-(2-piperazin-1-ylethyl)amine
Synonyms: RBT550 INHIBITOR

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Chemical information

Composition
Formula: C24H33N5O / Number of atoms: 63 / Formula weight: 407.552 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: P13
History
Create componentDec 10, 2003
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O(c3ccc(c2cc1ccnc1cc2)cc3CNCCN4CCNCC4)CCCN
CACTVS 3.341NCCCOc1ccc(cc1CNCCN2CCNCC2)c3ccc4[nH]ccc4c3
OpenEye OEToolkits 1.5.0c1cc2c(cc[nH]2)cc1c3ccc(c(c3)CNCCN4CCNCC4)OCCCN

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SMILES CANONICAL

CACTVS 3.341NCCCOc1ccc(cc1CNCCN2CCNCC2)c3ccc4[nH]ccc4c3
OpenEye OEToolkits 1.5.0c1cc2c(cc[nH]2)cc1c3ccc(c(c3)CNCCN4CCNCC4)OCCCN

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InChI

InChI 1.03InChI=1S/C24H33N5O/c25-7-1-15-30-24-5-3-20(19-2-4-23-21(16-19)6-8-28-23)17-22(24)18-27-11-14-29-12-9-26-10-13-29/h2-6,8,16-17,26-28H,1,7,9-15,18,25H2

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InChIKey

InChI 1.03WVRJFVULANTNJW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-[4-(1H-indol-5-yl)-2-{[(2-piperazin-1-ylethyl)amino]methyl}phenoxy]propan-1-amine
OpenEye OEToolkits 1.5.03-[4-(1H-indol-5-yl)-2-[(2-piperazin-1-ylethylamino)methyl]phenoxy]propan-1-amine

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