ISDA: 10JB

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1C5O

IUPAC Name: 3,3'-methylenebis(5,7-difluoro-1H-indole)

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2c(Cc3c[nH]c4ccccc34)c[nH]c2c1

InChI: InChI=1S/C17H14N2/c1-3-7-16-14(5-1)12(10-18-16)9-13-11-19-17-8-4-2-6-15(13)17/h1-8,10-11,18-19H,9H2

InChI Key: VFTRKSBEFQDZKX-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C17 H10 F4 N2

Molecular weight: 318.268

Hydrogen Bond Acceptor: 0

Hydrogen Bond Donor: 2

Rotatable Bonds: 2

Heavy Atoms: 23

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	3,3'-methylenebis(5,7-difluoro-1H-indole)
OpenEye OEToolkits	3.1.0.0	3-[[5,7-bis(fluoranyl)-1~{H}-indol-3-yl]methyl]-5,7-bis(fluoranyl)-1~{H}-indole

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Fc1cc2c([NH]cc2Cc2c[NH]c3c(F)cc(F)cc32)c(F)c1
InChI	InChI	1.06	InChI=1S/C17H10F4N2/c18-10-2-12-8(6-22-16(12)14(20)4-10)1-9-7-23-17-13(9)3-11(19)5-15(17)21/h2-7,22-23H,1H2
InChIKey	InChI	1.06	VOZFGFKTXNHCLF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1cc(F)c2[nH]cc(Cc3c[nH]c4c(F)cc(F)cc34)c2c1
SMILES	CACTVS	3.385	Fc1cc(F)c2[nH]cc(Cc3c[nH]c4c(F)cc(F)cc34)c2c1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1c(cc(c2c1c(c[nH]2)Cc3c[nH]c4c3cc(cc4F)F)F)F
SMILES	OpenEye OEToolkits	3.1.0.0	c1c(cc(c2c1c(c[nH]2)Cc3c[nH]c4c3cc(cc4F)F)F)F