1-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]indole-2-carboxylic acid

C18H17N3O3 — CID 3238211

IUPAC1-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]indole-2-carboxylic acid
SMILESCn1c(C(=O)O)c(CC(=O)NCc2cccnc2)c2ccccc21
InChIInChI=1S/C18H17N3O3/c1-21-15-7-3-2-6-13(15)14(17(21)18(23)24)9-16(22)20-11-12-5-4-8-19-10-12/h2-8,10H,9,11H2,1H3,(H,20,22)(H,23,24)
InChIKeyIECFZBVATKHHGT-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.13
Rot. Bonds5

About 1-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]indole-2-carboxylic acid

1-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]indole-2-carboxylic acid (PubChem CID 3238211) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is 1-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name1-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]indole-2-carboxylic acid
PubChem CID3238211
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name1-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]indole-2-carboxylic acid
SMILESCn1c(C(=O)O)c(CC(=O)NCc2cccnc2)c2ccccc21
InChIInChI=1S/C18H17N3O3/c1-21-15-7-3-2-6-13(15)14(17(21)18(23)24)9-16(22)20-11-12-5-4-8-19-10-12/h2-8,10H,9,11H2,1H3,(H,20,22)(H,23,24)
InChIKeyIECFZBVATKHHGT-UHFFFAOYSA-N
XLogP2.13
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 1-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]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 1-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]indole-2-carboxylic acid?
The IUPAC name of 1-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]indole-2-carboxylic acid (CID 3238211) is 1-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]indole-2-carboxylic acid.
What is the SMILES notation for 1-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]indole-2-carboxylic acid?
The canonical SMILES for 1-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]indole-2-carboxylic acid is Cn1c(C(=O)O)c(CC(=O)NCc2cccnc2)c2ccccc21.
What is the InChIKey of 1-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]indole-2-carboxylic acid?
The InChIKey is IECFZBVATKHHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-21-15-7-3-2-6-13(15)14(17(21)18(23)24)9-16(22)20-11-12-5-4-8-19-10-12/h2-8,10H,9,11H2,1H3,(H,20,22)(H,23,24).
What are the key properties of 1-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]indole-2-carboxylic acid?
1-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]indole-2-carboxylic acid has a molecular weight of 323.35 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]indole-2-carboxylic acid is sourced from PubChem (CID 3238211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).