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

C20H14Cl2N4O3 — CID 56950582

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

1-[(2-amino-4-pyridinyl)methyl]-4,5-dichloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid (PubChem CID 56950582) has the molecular formula C20H14Cl2N4O3 and a molecular weight of 429.26 g/mol. Its IUPAC name is 1-[(2-amino-4-pyridinyl)methyl]-4,5-dichloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(2-amino-4-pyridinyl)methyl]-4,5-dichloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
• PubChem CID: 56950582
• Molecular Formula: C20H14Cl2N4O3
• Molecular Weight: 429.26 g/mol
• Exact Mass: 428.04
• IUPAC Name: 1-[(2-amino-4-pyridinyl)methyl]-4,5-dichloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
• SMILES: Nc1cc(Cn2c(C(=O)O)c(-c3ccc[nH]c3=O)c3c(Cl)c(Cl)ccc32)ccn1
• InChI: InChI=1S/C20H14Cl2N4O3/c21-12-3-4-13-16(17(12)22)15(11-2-1-6-25-19(11)27)18(20(28)29)26(13)9-10-5-7-24-14(23)8-10/h1-8H,9H2,(H2,23,24)(H,25,27)(H,28,29)
• InChIKey: CCGXEMLTERTDFT-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 114.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.26
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(2-amino-4-pyridinyl)methyl]-4,5-dichloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?

The IUPAC name of 1-[(2-amino-4-pyridinyl)methyl]-4,5-dichloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid (CID 56950582) is 1-[(2-amino-4-pyridinyl)methyl]-4,5-dichloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid.

What is the SMILES notation for 1-[(2-amino-4-pyridinyl)methyl]-4,5-dichloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?

The canonical SMILES for 1-[(2-amino-4-pyridinyl)methyl]-4,5-dichloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid is Nc1cc(Cn2c(C(=O)O)c(-c3ccc[nH]c3=O)c3c(Cl)c(Cl)ccc32)ccn1.

What is the InChIKey of 1-[(2-amino-4-pyridinyl)methyl]-4,5-dichloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?

The InChIKey is CCGXEMLTERTDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2N4O3/c21-12-3-4-13-16(17(12)22)15(11-2-1-6-25-19(11)27)18(20(28)29)26(13)9-10-5-7-24-14(23)8-10/h1-8H,9H2,(H2,23,24)(H,25,27)(H,28,29).

What are the key properties of 1-[(2-amino-4-pyridinyl)methyl]-4,5-dichloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?

1-[(2-amino-4-pyridinyl)methyl]-4,5-dichloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid has a molecular weight of 429.26 g/mol, XLogP of 4.03, 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]-4,5-dichloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid is sourced from PubChem (CID 56950582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).