2'-amino-1'-benzyl-6'-(benzylamino)-5-methyl-5'-nitro-2-oxospiro[1H-indole-3,4'-pyridine]-3'-carbonitrile

C28H24N6O3 — CID 127025340

IUPAC2'-amino-1'-benzyl-6'-(benzylamino)-5-methyl-5'-nitro-2-oxospiro[1H-indole-3,4'-pyridine]-3'-carbonitrile
SMILESCc1ccc2c(c1)C1(C(=O)N2)C(C#N)=C(N)N(Cc2ccccc2)C(NCc2ccccc2)=C1[N+](=O)[O-]
InChIInChI=1S/C28H24N6O3/c1-18-12-13-23-21(14-18)28(27(35)32-23)22(15-29)25(30)33(17-20-10-6-3-7-11-20)26(24(28)34(36)37)31-16-19-8-4-2-5-9-19/h2-14,31H,16-17,30H2,1H3,(H,32,35)
InChIKeyMEWMDKQOKDBFDU-UHFFFAOYSA-N
MW492.54 g/mol
LogP3.63
Rot. Bonds6

About 2'-amino-1'-benzyl-6'-(benzylamino)-5-methyl-5'-nitro-2-oxospiro[1H-indole-3,4'-pyridine]-3'-carbonitrile

2'-amino-1'-benzyl-6'-(benzylamino)-5-methyl-5'-nitro-2-oxospiro[1H-indole-3,4'-pyridine]-3'-carbonitrile (PubChem CID 127025340) has the molecular formula C28H24N6O3 and a molecular weight of 492.54 g/mol. Its IUPAC name is 2'-amino-1'-benzyl-6'-(benzylamino)-5-methyl-5'-nitro-2-oxospiro[1H-indole-3,4'-pyridine]-3'-carbonitrile.

Molecular Properties

Compound Name2'-amino-1'-benzyl-6'-(benzylamino)-5-methyl-5'-nitro-2-oxospiro[1H-indole-3,4'-pyridine]-3'-carbonitrile
PubChem CID127025340
Molecular FormulaC28H24N6O3
Molecular Weight492.54 g/mol
Exact Mass492.19
IUPAC Name2'-amino-1'-benzyl-6'-(benzylamino)-5-methyl-5'-nitro-2-oxospiro[1H-indole-3,4'-pyridine]-3'-carbonitrile
SMILESCc1ccc2c(c1)C1(C(=O)N2)C(C#N)=C(N)N(Cc2ccccc2)C(NCc2ccccc2)=C1[N+](=O)[O-]
InChIInChI=1S/C28H24N6O3/c1-18-12-13-23-21(14-18)28(27(35)32-23)22(15-29)25(30)33(17-20-10-6-3-7-11-20)26(24(28)34(36)37)31-16-19-8-4-2-5-9-19/h2-14,31H,16-17,30H2,1H3,(H,32,35)
InChIKeyMEWMDKQOKDBFDU-UHFFFAOYSA-N
XLogP3.63
TPSA137.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.54
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2'-amino-1'-benzyl-6'-(benzylamino)-5-methyl-5'-nitro-2-oxospiro[1H-indole-3,4'-pyridine]-3'-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2'-amino-1'-benzyl-6'-(benzylamino)-5-methyl-5'-nitro-2-oxospiro[1H-indole-3,4'-pyridine]-3'-carbonitrile?
The IUPAC name of 2'-amino-1'-benzyl-6'-(benzylamino)-5-methyl-5'-nitro-2-oxospiro[1H-indole-3,4'-pyridine]-3'-carbonitrile (CID 127025340) is 2'-amino-1'-benzyl-6'-(benzylamino)-5-methyl-5'-nitro-2-oxospiro[1H-indole-3,4'-pyridine]-3'-carbonitrile.
What is the SMILES notation for 2'-amino-1'-benzyl-6'-(benzylamino)-5-methyl-5'-nitro-2-oxospiro[1H-indole-3,4'-pyridine]-3'-carbonitrile?
The canonical SMILES for 2'-amino-1'-benzyl-6'-(benzylamino)-5-methyl-5'-nitro-2-oxospiro[1H-indole-3,4'-pyridine]-3'-carbonitrile is Cc1ccc2c(c1)C1(C(=O)N2)C(C#N)=C(N)N(Cc2ccccc2)C(NCc2ccccc2)=C1[N+](=O)[O-].
What is the InChIKey of 2'-amino-1'-benzyl-6'-(benzylamino)-5-methyl-5'-nitro-2-oxospiro[1H-indole-3,4'-pyridine]-3'-carbonitrile?
The InChIKey is MEWMDKQOKDBFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N6O3/c1-18-12-13-23-21(14-18)28(27(35)32-23)22(15-29)25(30)33(17-20-10-6-3-7-11-20)26(24(28)34(36)37)31-16-19-8-4-2-5-9-19/h2-14,31H,16-17,30H2,1H3,(H,32,35).
What are the key properties of 2'-amino-1'-benzyl-6'-(benzylamino)-5-methyl-5'-nitro-2-oxospiro[1H-indole-3,4'-pyridine]-3'-carbonitrile?
2'-amino-1'-benzyl-6'-(benzylamino)-5-methyl-5'-nitro-2-oxospiro[1H-indole-3,4'-pyridine]-3'-carbonitrile has a molecular weight of 492.54 g/mol, XLogP of 3.63, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-amino-1'-benzyl-6'-(benzylamino)-5-methyl-5'-nitro-2-oxospiro[1H-indole-3,4'-pyridine]-3'-carbonitrile is sourced from PubChem (CID 127025340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).