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

C23H20N4O3 — CID 56950587

IUPAC1-[(2-amino-4-pyridinyl)methyl]-5-cyclopropyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
SMILESNc1cc(Cn2c(C(=O)O)c(-c3ccc[nH]c3=O)c3cc(C4CC4)ccc32)ccn1
InChIInChI=1S/C23H20N4O3/c24-19-10-13(7-9-25-19)12-27-18-6-5-15(14-3-4-14)11-17(18)20(21(27)23(29)30)16-2-1-8-26-22(16)28/h1-2,5-11,14H,3-4,12H2,(H2,24,25)(H,26,28)(H,29,30)
InChIKeyQYFLLDUMEIRXQV-UHFFFAOYSA-N
MW400.44 g/mol
LogP3.60
Rot. Bonds5

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

1-[(2-amino-4-pyridinyl)methyl]-5-cyclopropyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid (PubChem CID 56950587) has the molecular formula C23H20N4O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is 1-[(2-amino-4-pyridinyl)methyl]-5-cyclopropyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-amino-4-pyridinyl)methyl]-5-cyclopropyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
PubChem CID56950587
Molecular FormulaC23H20N4O3
Molecular Weight400.44 g/mol
Exact Mass400.15
IUPAC Name1-[(2-amino-4-pyridinyl)methyl]-5-cyclopropyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
SMILESNc1cc(Cn2c(C(=O)O)c(-c3ccc[nH]c3=O)c3cc(C4CC4)ccc32)ccn1
InChIInChI=1S/C23H20N4O3/c24-19-10-13(7-9-25-19)12-27-18-6-5-15(14-3-4-14)11-17(18)20(21(27)23(29)30)16-2-1-8-26-22(16)28/h1-2,5-11,14H,3-4,12H2,(H2,24,25)(H,26,28)(H,29,30)
InChIKeyQYFLLDUMEIRXQV-UHFFFAOYSA-N
XLogP3.60
TPSA114.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.60
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-cyclopropyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
The IUPAC name of 1-[(2-amino-4-pyridinyl)methyl]-5-cyclopropyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid (CID 56950587) is 1-[(2-amino-4-pyridinyl)methyl]-5-cyclopropyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid.
What is the SMILES notation for 1-[(2-amino-4-pyridinyl)methyl]-5-cyclopropyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
The canonical SMILES for 1-[(2-amino-4-pyridinyl)methyl]-5-cyclopropyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid is Nc1cc(Cn2c(C(=O)O)c(-c3ccc[nH]c3=O)c3cc(C4CC4)ccc32)ccn1.
What is the InChIKey of 1-[(2-amino-4-pyridinyl)methyl]-5-cyclopropyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
The InChIKey is QYFLLDUMEIRXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3/c24-19-10-13(7-9-25-19)12-27-18-6-5-15(14-3-4-14)11-17(18)20(21(27)23(29)30)16-2-1-8-26-22(16)28/h1-2,5-11,14H,3-4,12H2,(H2,24,25)(H,26,28)(H,29,30).
What are the key properties of 1-[(2-amino-4-pyridinyl)methyl]-5-cyclopropyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
1-[(2-amino-4-pyridinyl)methyl]-5-cyclopropyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid has a molecular weight of 400.44 g/mol, XLogP of 3.60, 5 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-cyclopropyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid is sourced from PubChem (CID 56950587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).