1-[(2-amino-4-pyridinyl)methyl]-5,6-dichloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid

C20H14Cl2N4O3 — CID 56950584

IUPAC1-[(2-amino-4-pyridinyl)methyl]-5,6-dichloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
SMILESNc1cc(Cn2c(C(=O)O)c(-c3ccc[nH]c3=O)c3cc(Cl)c(Cl)cc32)ccn1
InChIInChI=1S/C20H14Cl2N4O3/c21-13-7-12-15(8-14(13)22)26(9-10-3-5-24-16(23)6-10)18(20(28)29)17(12)11-2-1-4-25-19(11)27/h1-8H,9H2,(H2,23,24)(H,25,27)(H,28,29)
InChIKeyBODKHOKZNVSOQZ-UHFFFAOYSA-N
MW429.26 g/mol
LogP4.03
Rot. Bonds4

About 1-[(2-amino-4-pyridinyl)methyl]-5,6-dichloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid

1-[(2-amino-4-pyridinyl)methyl]-5,6-dichloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid (PubChem CID 56950584) has the molecular formula C20H14Cl2N4O3 and a molecular weight of 429.26 g/mol. Its IUPAC name is 1-[(2-amino-4-pyridinyl)methyl]-5,6-dichloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-amino-4-pyridinyl)methyl]-5,6-dichloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
PubChem CID56950584
Molecular FormulaC20H14Cl2N4O3
Molecular Weight429.26 g/mol
Exact Mass428.04
IUPAC Name1-[(2-amino-4-pyridinyl)methyl]-5,6-dichloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
SMILESNc1cc(Cn2c(C(=O)O)c(-c3ccc[nH]c3=O)c3cc(Cl)c(Cl)cc32)ccn1
InChIInChI=1S/C20H14Cl2N4O3/c21-13-7-12-15(8-14(13)22)26(9-10-3-5-24-16(23)6-10)18(20(28)29)17(12)11-2-1-4-25-19(11)27/h1-8H,9H2,(H2,23,24)(H,25,27)(H,28,29)
InChIKeyBODKHOKZNVSOQZ-UHFFFAOYSA-N
XLogP4.03
TPSA114.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.26
LogP ≤ 54.03
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]-5,6-dichloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
The IUPAC name of 1-[(2-amino-4-pyridinyl)methyl]-5,6-dichloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid (CID 56950584) is 1-[(2-amino-4-pyridinyl)methyl]-5,6-dichloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid.
What is the SMILES notation for 1-[(2-amino-4-pyridinyl)methyl]-5,6-dichloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
The canonical SMILES for 1-[(2-amino-4-pyridinyl)methyl]-5,6-dichloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid is Nc1cc(Cn2c(C(=O)O)c(-c3ccc[nH]c3=O)c3cc(Cl)c(Cl)cc32)ccn1.
What is the InChIKey of 1-[(2-amino-4-pyridinyl)methyl]-5,6-dichloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
The InChIKey is BODKHOKZNVSOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2N4O3/c21-13-7-12-15(8-14(13)22)26(9-10-3-5-24-16(23)6-10)18(20(28)29)17(12)11-2-1-4-25-19(11)27/h1-8H,9H2,(H2,23,24)(H,25,27)(H,28,29).
What are the key properties of 1-[(2-amino-4-pyridinyl)methyl]-5,6-dichloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
1-[(2-amino-4-pyridinyl)methyl]-5,6-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]-5,6-dichloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid is sourced from PubChem (CID 56950584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).