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Summary Geometry Related PDB entries

J9E

Summary

Name:	4,6-difluoro-N-(spiro[5.5]undecan-3-yl)-1H-indole-2-carboxamide
Formula:	C20 H24 F2 N2 O
Formal charge:	0
Formula weight:	346.414 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4,6-difluoro-N-(spiro[5.5]undecan-3-yl)-1H-indole-2-carboxamide
OpenEye OEToolkits	2.0.6	4,6-bis(fluoranyl)-~{N}-spiro[5.5]undecan-3-yl-1~{H}-indole-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(=O)(NC2CCC1(CCCCC1)CC2)c4cc3c(cc(cc3n4)F)F
InChI	InChI	1.03	InChI=1S/C20H24F2N2O/c21-13-10-16(22)15-12-18(24-17(15)11-13)19(25)23-14-4-8-20(9-5-14)6-2-1-3-7-20/h10-12,14,24H,1-9H2,(H,23,25)
InChIKey	InChI	1.03	FQMYGGFYZZTJBK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1cc(F)c2cc([nH]c2c1)C(=O)N[CH]3CC[C]4(CC[CH2]CC4)CC3
SMILES	CACTVS	3.385	Fc1cc(F)c2cc([nH]c2c1)C(=O)N[CH]3CC[C]4(CC[CH2]CC4)CC3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1c(cc(c2c1[nH]c(c2)C(=O)NC3CCC4(CCCCC4)CC3)F)F
SMILES	OpenEye OEToolkits	2.0.6	c1c(cc(c2c1[nH]c(c2)C(=O)NC3CCC4(CCCCC4)CC3)F)F

226707

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