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

C22H16N4O3 — CID 25226740

IUPAC1-[(2-amino-4-pyridinyl)methyl]-5-ethynyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
SMILESC#Cc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)O)n2Cc1ccnc(N)c1
InChIInChI=1S/C22H16N4O3/c1-2-13-5-6-17-16(10-13)19(15-4-3-8-25-21(15)27)20(22(28)29)26(17)12-14-7-9-24-18(23)11-14/h1,3-11H,12H2,(H2,23,24)(H,25,27)(H,28,29)
InChIKeyMXTFAAKMGJSSBD-UHFFFAOYSA-N
MW384.40 g/mol
LogP2.70
Rot. Bonds4

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

1-[(2-amino-4-pyridinyl)methyl]-5-ethynyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid (PubChem CID 25226740) has the molecular formula C22H16N4O3 and a molecular weight of 384.40 g/mol. Its IUPAC name is 1-[(2-amino-4-pyridinyl)methyl]-5-ethynyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-amino-4-pyridinyl)methyl]-5-ethynyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
PubChem CID25226740
Molecular FormulaC22H16N4O3
Molecular Weight384.40 g/mol
Exact Mass384.12
IUPAC Name1-[(2-amino-4-pyridinyl)methyl]-5-ethynyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
SMILESC#Cc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)O)n2Cc1ccnc(N)c1
InChIInChI=1S/C22H16N4O3/c1-2-13-5-6-17-16(10-13)19(15-4-3-8-25-21(15)27)20(22(28)29)26(17)12-14-7-9-24-18(23)11-14/h1,3-11H,12H2,(H2,23,24)(H,25,27)(H,28,29)
InChIKeyMXTFAAKMGJSSBD-UHFFFAOYSA-N
XLogP2.70
TPSA114.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-amino-4-pyridinyl)methyl]-5-ethynyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
The IUPAC name of 1-[(2-amino-4-pyridinyl)methyl]-5-ethynyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid (CID 25226740) is 1-[(2-amino-4-pyridinyl)methyl]-5-ethynyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid.
What is the SMILES notation for 1-[(2-amino-4-pyridinyl)methyl]-5-ethynyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
The canonical SMILES for 1-[(2-amino-4-pyridinyl)methyl]-5-ethynyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid is C#Cc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)O)n2Cc1ccnc(N)c1.
What is the InChIKey of 1-[(2-amino-4-pyridinyl)methyl]-5-ethynyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
The InChIKey is MXTFAAKMGJSSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O3/c1-2-13-5-6-17-16(10-13)19(15-4-3-8-25-21(15)27)20(22(28)29)26(17)12-14-7-9-24-18(23)11-14/h1,3-11H,12H2,(H2,23,24)(H,25,27)(H,28,29).
What are the key properties of 1-[(2-amino-4-pyridinyl)methyl]-5-ethynyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
1-[(2-amino-4-pyridinyl)methyl]-5-ethynyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid has a molecular weight of 384.40 g/mol, XLogP of 2.70, 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-ethynyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid is sourced from PubChem (CID 25226740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).