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

C20H15BrN4O3 — CID 56950585

IUPAC1-[(2-amino-4-pyridinyl)methyl]-5-bromo-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
SMILESNc1cc(Cn2c(C(=O)O)c(-c3ccc[nH]c3=O)c3cc(Br)ccc32)ccn1
InChIInChI=1S/C20H15BrN4O3/c21-12-3-4-15-14(9-12)17(13-2-1-6-24-19(13)26)18(20(27)28)25(15)10-11-5-7-23-16(22)8-11/h1-9H,10H2,(H2,22,23)(H,24,26)(H,27,28)
InChIKeyJTXPVRLALFBETB-UHFFFAOYSA-N
MW439.27 g/mol
LogP3.48
Rot. Bonds4

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

1-[(2-amino-4-pyridinyl)methyl]-5-bromo-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid (PubChem CID 56950585) has the molecular formula C20H15BrN4O3 and a molecular weight of 439.27 g/mol. Its IUPAC name is 1-[(2-amino-4-pyridinyl)methyl]-5-bromo-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-amino-4-pyridinyl)methyl]-5-bromo-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
PubChem CID56950585
Molecular FormulaC20H15BrN4O3
Molecular Weight439.27 g/mol
Exact Mass438.03
IUPAC Name1-[(2-amino-4-pyridinyl)methyl]-5-bromo-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
SMILESNc1cc(Cn2c(C(=O)O)c(-c3ccc[nH]c3=O)c3cc(Br)ccc32)ccn1
InChIInChI=1S/C20H15BrN4O3/c21-12-3-4-15-14(9-12)17(13-2-1-6-24-19(13)26)18(20(27)28)25(15)10-11-5-7-23-16(22)8-11/h1-9H,10H2,(H2,22,23)(H,24,26)(H,27,28)
InChIKeyJTXPVRLALFBETB-UHFFFAOYSA-N
XLogP3.48
TPSA114.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.27
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-amino-4-pyridinyl)methyl]-5-bromo-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
The IUPAC name of 1-[(2-amino-4-pyridinyl)methyl]-5-bromo-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid (CID 56950585) is 1-[(2-amino-4-pyridinyl)methyl]-5-bromo-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid.
What is the SMILES notation for 1-[(2-amino-4-pyridinyl)methyl]-5-bromo-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
The canonical SMILES for 1-[(2-amino-4-pyridinyl)methyl]-5-bromo-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid is Nc1cc(Cn2c(C(=O)O)c(-c3ccc[nH]c3=O)c3cc(Br)ccc32)ccn1.
What is the InChIKey of 1-[(2-amino-4-pyridinyl)methyl]-5-bromo-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
The InChIKey is JTXPVRLALFBETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN4O3/c21-12-3-4-15-14(9-12)17(13-2-1-6-24-19(13)26)18(20(27)28)25(15)10-11-5-7-23-16(22)8-11/h1-9H,10H2,(H2,22,23)(H,24,26)(H,27,28).
What are the key properties of 1-[(2-amino-4-pyridinyl)methyl]-5-bromo-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
1-[(2-amino-4-pyridinyl)methyl]-5-bromo-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid has a molecular weight of 439.27 g/mol, XLogP of 3.48, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-amino-4-pyridinyl)methyl]-5-bromo-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid is sourced from PubChem (CID 56950585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).