ISDA: 4QXS

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: WC1

IUPAC Name: (2-{2-[(2S)-3-methylbutan-2-yl]-5-phenyl-1H-indol-3-yl}ethane-1,1-diyl)bis(phosphonic acid)

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2ccc3[nH]ccc3c2)cc1

InChI: InChI=1S/C14H11N/c1-2-4-11(5-3-1)12-6-7-14-13(10-12)8-9-15-14/h1-10,15H

InChI Key: LPYXADUZSWBHCT-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C21 H27 N O6 P2

Molecular weight: 451.390

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 5

Rotatable Bonds: 14

Heavy Atoms: 30

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	(2-{2-[(2S)-3-methylbutan-2-yl]-5-phenyl-1H-indol-3-yl}ethane-1,1-diyl)bis(phosphonic acid)
OpenEye OEToolkits	1.7.6	[2-[2-[(2S)-3-methylbutan-2-yl]-5-phenyl-1H-indol-3-yl]-1-phosphono-ethyl]phosphonic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=P(O)(O)C(P(=O)(O)O)Cc2c1cc(ccc1nc2C(C)C(C)C)c3ccccc3
InChI	InChI	1.03	InChI=1S/C21H27NO6P2/c1-13(2)14(3)21-18(12-20(29(23,24)25)30(26,27)28)17-11-16(9-10-19(17)22-21)15-7-5-4-6-8-15/h4-11,13-14,20,22H,12H2,1-3H3,(H2,23,24,25)(H2,26,27,28)/t14-/m0/s1
InChIKey	InChI	1.03	PCZFJEHMSDBRJQ-AWEZNQCLSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)[C@H](C)c1[nH]c2ccc(cc2c1CC([P](O)(O)=O)[P](O)(O)=O)c3ccccc3
SMILES	CACTVS	3.385	CC(C)[CH](C)c1[nH]c2ccc(cc2c1CC([P](O)(O)=O)[P](O)(O)=O)c3ccccc3
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	C[C@H](c1c(c2cc(ccc2[nH]1)c3ccccc3)CC(P(=O)(O)O)P(=O)(O)O)C(C)C
SMILES	OpenEye OEToolkits	1.7.6	CC(C)C(C)c1c(c2cc(ccc2[nH]1)c3ccccc3)CC(P(=O)(O)O)P(=O)(O)O

Chemical Database Mapping

Database	Reference ID
PubChem	90642936
ZINC	ZINC000220951016