ISDA: 24NK

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1L7I

IUPAC Name: (2~{S})-~{N}-[3-[3-[bis(azanyl)methylideneamino]propyl]-5-(1~{H}-indol-3-yl)pyrazin-2-yl]-2-methyl-butanamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2c(-c3cnccn3)c[nH]c2c1

InChI: InChI=1S/C12H9N3/c1-2-4-11-9(3-1)10(7-15-11)12-8-13-5-6-14-12/h1-8,15H

InChI Key: CDDJXJDNNZJUME-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C21 H27 N7 O

Molecular weight: 393.485

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 4

Rotatable Bonds: 10

Heavy Atoms: 29

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(2~{S})-~{N}-[3-[3-[bis(azanyl)methylideneamino]propyl]-5-(1~{H}-indol-3-yl)pyrazin-2-yl]-2-methyl-butanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C21H27N7O/c1-3-13(2)20(29)28-19-17(9-6-10-24-21(22)23)27-18(12-26-19)15-11-25-16-8-5-4-7-14(15)16/h4-5,7-8,11-13,25H,3,6,9-10H2,1-2H3,(H4,22,23,24)(H,26,28,29)/t13-/m0/s1
InChIKey	InChI	1.06	PSYJEEMZZIZTSR-ZDUSSCGKSA-N
SMILES_CANONICAL	CACTVS	3.385	CC[C@H](C)C(=O)Nc1ncc(nc1CCCN=C(N)N)c2c[nH]c3ccccc23
SMILES	CACTVS	3.385	CC[CH](C)C(=O)Nc1ncc(nc1CCCN=C(N)N)c2c[nH]c3ccccc23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC[C@H](C)C(=O)Nc1c(nc(cn1)c2c[nH]c3c2cccc3)CCCN=C(N)N
SMILES	OpenEye OEToolkits	2.0.7	CCC(C)C(=O)Nc1c(nc(cn1)c2c[nH]c3c2cccc3)CCCN=C(N)N

Chemical Database Mapping

Database	Reference ID
PubChem	11953827
ChEBI	17216