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

C22H18N4O4 — CID 56950712

IUPAC5-acetyl-1-[(2-amino-4-pyridinyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
SMILESCC(=O)c1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)O)n2Cc1ccnc(N)c1
InChIInChI=1S/C22H18N4O4/c1-12(27)14-4-5-17-16(10-14)19(15-3-2-7-25-21(15)28)20(22(29)30)26(17)11-13-6-8-24-18(23)9-13/h2-10H,11H2,1H3,(H2,23,24)(H,25,28)(H,29,30)
InChIKeyGNMRRMQTQHVKKK-UHFFFAOYSA-N
MW402.41 g/mol
LogP2.92
Rot. Bonds5

About 5-acetyl-1-[(2-amino-4-pyridinyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid

5-acetyl-1-[(2-amino-4-pyridinyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid (PubChem CID 56950712) has the molecular formula C22H18N4O4 and a molecular weight of 402.41 g/mol. Its IUPAC name is 5-acetyl-1-[(2-amino-4-pyridinyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid.

Molecular Properties

Compound Name5-acetyl-1-[(2-amino-4-pyridinyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
PubChem CID56950712
Molecular FormulaC22H18N4O4
Molecular Weight402.41 g/mol
Exact Mass402.13
IUPAC Name5-acetyl-1-[(2-amino-4-pyridinyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
SMILESCC(=O)c1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)O)n2Cc1ccnc(N)c1
InChIInChI=1S/C22H18N4O4/c1-12(27)14-4-5-17-16(10-14)19(15-3-2-7-25-21(15)28)20(22(29)30)26(17)11-13-6-8-24-18(23)9-13/h2-10H,11H2,1H3,(H2,23,24)(H,25,28)(H,29,30)
InChIKeyGNMRRMQTQHVKKK-UHFFFAOYSA-N
XLogP2.92
TPSA131.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-1-[(2-amino-4-pyridinyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
The IUPAC name of 5-acetyl-1-[(2-amino-4-pyridinyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid (CID 56950712) is 5-acetyl-1-[(2-amino-4-pyridinyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid.
What is the SMILES notation for 5-acetyl-1-[(2-amino-4-pyridinyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
The canonical SMILES for 5-acetyl-1-[(2-amino-4-pyridinyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid is CC(=O)c1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)O)n2Cc1ccnc(N)c1.
What is the InChIKey of 5-acetyl-1-[(2-amino-4-pyridinyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
The InChIKey is GNMRRMQTQHVKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O4/c1-12(27)14-4-5-17-16(10-14)19(15-3-2-7-25-21(15)28)20(22(29)30)26(17)11-13-6-8-24-18(23)9-13/h2-10H,11H2,1H3,(H2,23,24)(H,25,28)(H,29,30).
What are the key properties of 5-acetyl-1-[(2-amino-4-pyridinyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
5-acetyl-1-[(2-amino-4-pyridinyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid has a molecular weight of 402.41 g/mol, XLogP of 2.92, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-1-[(2-amino-4-pyridinyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid is sourced from PubChem (CID 56950712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).