ISDA: 6W1J

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: S7Y

IUPAC Name: alosetron

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1c2c([nH]c3ccccc23)CCN1Cc1cnc[nH]1

InChI: InChI=1S/C15H14N4O/c20-15-14-11-3-1-2-4-12(11)18-13(14)5-6-19(15)8-10-7-16-9-17-10/h1-4,7,9,18H,5-6,8H2,(H,16,17)

InChI Key: LQQZMNIWUOLUCJ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C17 H18 N4 O

Molecular weight: 294.351

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 22

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	5-methyl-2-[(4-methyl-1~{H}-imidazol-5-yl)methyl]-3,4-dihydropyrido[4,3-b]indol-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C17H18N4O/c1-11-13(19-10-18-11)9-21-8-7-15-16(17(21)22)12-5-3-4-6-14(12)20(15)2/h3-6,10H,7-9H2,1-2H3,(H,18,19)
InChIKey	InChI	1.03	JSWZEAMFRNKZNL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1c2CCN(Cc3[nH]cnc3C)C(=O)c2c4ccccc14
SMILES	CACTVS	3.385	Cn1c2CCN(Cc3[nH]cnc3C)C(=O)c2c4ccccc14
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c([nH]cn1)CN2CCc3c(c4ccccc4n3C)C2=O
SMILES	OpenEye OEToolkits	2.0.7	Cc1c([nH]cn1)CN2CCc3c(c4ccccc4n3C)C2=O

Chemical Database Mapping