3-[(2-amino-4-pyridinyl)methyl]-1-(2-oxo-1H-pyridin-3-yl)benzo[e]indole-2-carboxylic acid

C24H18N4O3 — CID 25109020

IUPAC3-[(2-amino-4-pyridinyl)methyl]-1-(2-oxo-1H-pyridin-3-yl)benzo[e]indole-2-carboxylic acid
SMILESNc1cc(Cn2c(C(=O)O)c(-c3ccc[nH]c3=O)c3c4ccccc4ccc32)ccn1
InChIInChI=1S/C24H18N4O3/c25-19-12-14(9-11-26-19)13-28-18-8-7-15-4-1-2-5-16(15)20(18)21(22(28)24(30)31)17-6-3-10-27-23(17)29/h1-12H,13H2,(H2,25,26)(H,27,29)(H,30,31)
InChIKeyAKMVMDNSKNVFIC-UHFFFAOYSA-N
MW410.43 g/mol
LogP3.87
Rot. Bonds4

About 3-[(2-amino-4-pyridinyl)methyl]-1-(2-oxo-1H-pyridin-3-yl)benzo[e]indole-2-carboxylic acid

3-[(2-amino-4-pyridinyl)methyl]-1-(2-oxo-1H-pyridin-3-yl)benzo[e]indole-2-carboxylic acid (PubChem CID 25109020) has the molecular formula C24H18N4O3 and a molecular weight of 410.43 g/mol. Its IUPAC name is 3-[(2-amino-4-pyridinyl)methyl]-1-(2-oxo-1H-pyridin-3-yl)benzo[e]indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-amino-4-pyridinyl)methyl]-1-(2-oxo-1H-pyridin-3-yl)benzo[e]indole-2-carboxylic acid
PubChem CID25109020
Molecular FormulaC24H18N4O3
Molecular Weight410.43 g/mol
Exact Mass410.14
IUPAC Name3-[(2-amino-4-pyridinyl)methyl]-1-(2-oxo-1H-pyridin-3-yl)benzo[e]indole-2-carboxylic acid
SMILESNc1cc(Cn2c(C(=O)O)c(-c3ccc[nH]c3=O)c3c4ccccc4ccc32)ccn1
InChIInChI=1S/C24H18N4O3/c25-19-12-14(9-11-26-19)13-28-18-8-7-15-4-1-2-5-16(15)20(18)21(22(28)24(30)31)17-6-3-10-27-23(17)29/h1-12H,13H2,(H2,25,26)(H,27,29)(H,30,31)
InChIKeyAKMVMDNSKNVFIC-UHFFFAOYSA-N
XLogP3.87
TPSA114.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[(2-amino-4-pyridinyl)methyl]-1-(2-oxo-1H-pyridin-3-yl)benzo[e]indole-2-carboxylic acid 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 3-[(2-amino-4-pyridinyl)methyl]-1-(2-oxo-1H-pyridin-3-yl)benzo[e]indole-2-carboxylic acid?
The IUPAC name of 3-[(2-amino-4-pyridinyl)methyl]-1-(2-oxo-1H-pyridin-3-yl)benzo[e]indole-2-carboxylic acid (CID 25109020) is 3-[(2-amino-4-pyridinyl)methyl]-1-(2-oxo-1H-pyridin-3-yl)benzo[e]indole-2-carboxylic acid.
What is the SMILES notation for 3-[(2-amino-4-pyridinyl)methyl]-1-(2-oxo-1H-pyridin-3-yl)benzo[e]indole-2-carboxylic acid?
The canonical SMILES for 3-[(2-amino-4-pyridinyl)methyl]-1-(2-oxo-1H-pyridin-3-yl)benzo[e]indole-2-carboxylic acid is Nc1cc(Cn2c(C(=O)O)c(-c3ccc[nH]c3=O)c3c4ccccc4ccc32)ccn1.
What is the InChIKey of 3-[(2-amino-4-pyridinyl)methyl]-1-(2-oxo-1H-pyridin-3-yl)benzo[e]indole-2-carboxylic acid?
The InChIKey is AKMVMDNSKNVFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O3/c25-19-12-14(9-11-26-19)13-28-18-8-7-15-4-1-2-5-16(15)20(18)21(22(28)24(30)31)17-6-3-10-27-23(17)29/h1-12H,13H2,(H2,25,26)(H,27,29)(H,30,31).
What are the key properties of 3-[(2-amino-4-pyridinyl)methyl]-1-(2-oxo-1H-pyridin-3-yl)benzo[e]indole-2-carboxylic acid?
3-[(2-amino-4-pyridinyl)methyl]-1-(2-oxo-1H-pyridin-3-yl)benzo[e]indole-2-carboxylic acid has a molecular weight of 410.43 g/mol, XLogP of 3.87, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-4-pyridinyl)methyl]-1-(2-oxo-1H-pyridin-3-yl)benzo[e]indole-2-carboxylic acid is sourced from PubChem (CID 25109020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).