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

C25H19N5O4 — CID 56950586

IUPAC1-[(2-amino-4-pyridinyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(6-oxo-1H-pyridin-2-yl)indole-2-carboxylic acid
SMILESNc1cc(Cn2c(C(=O)O)c(-c3ccc[nH]c3=O)c3cc(-c4cccc(=O)[nH]4)ccc32)ccn1
InChIInChI=1S/C25H19N5O4/c26-20-11-14(8-10-27-20)13-30-19-7-6-15(18-4-1-5-21(31)29-18)12-17(19)22(23(30)25(33)34)16-3-2-9-28-24(16)32/h1-12H,13H2,(H2,26,27)(H,28,32)(H,29,31)(H,33,34)
InChIKeyQZATWFMDMZMHAG-UHFFFAOYSA-N
MW453.46 g/mol
LogP3.08
Rot. Bonds5

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

1-[(2-amino-4-pyridinyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(6-oxo-1H-pyridin-2-yl)indole-2-carboxylic acid (PubChem CID 56950586) has the molecular formula C25H19N5O4 and a molecular weight of 453.46 g/mol. Its IUPAC name is 1-[(2-amino-4-pyridinyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(6-oxo-1H-pyridin-2-yl)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-amino-4-pyridinyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(6-oxo-1H-pyridin-2-yl)indole-2-carboxylic acid
PubChem CID56950586
Molecular FormulaC25H19N5O4
Molecular Weight453.46 g/mol
Exact Mass453.14
IUPAC Name1-[(2-amino-4-pyridinyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(6-oxo-1H-pyridin-2-yl)indole-2-carboxylic acid
SMILESNc1cc(Cn2c(C(=O)O)c(-c3ccc[nH]c3=O)c3cc(-c4cccc(=O)[nH]4)ccc32)ccn1
InChIInChI=1S/C25H19N5O4/c26-20-11-14(8-10-27-20)13-30-19-7-6-15(18-4-1-5-21(31)29-18)12-17(19)22(23(30)25(33)34)16-3-2-9-28-24(16)32/h1-12H,13H2,(H2,26,27)(H,28,32)(H,29,31)(H,33,34)
InChIKeyQZATWFMDMZMHAG-UHFFFAOYSA-N
XLogP3.08
TPSA146.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-amino-4-pyridinyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(6-oxo-1H-pyridin-2-yl)indole-2-carboxylic acid?
The IUPAC name of 1-[(2-amino-4-pyridinyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(6-oxo-1H-pyridin-2-yl)indole-2-carboxylic acid (CID 56950586) is 1-[(2-amino-4-pyridinyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(6-oxo-1H-pyridin-2-yl)indole-2-carboxylic acid.
What is the SMILES notation for 1-[(2-amino-4-pyridinyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(6-oxo-1H-pyridin-2-yl)indole-2-carboxylic acid?
The canonical SMILES for 1-[(2-amino-4-pyridinyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(6-oxo-1H-pyridin-2-yl)indole-2-carboxylic acid is Nc1cc(Cn2c(C(=O)O)c(-c3ccc[nH]c3=O)c3cc(-c4cccc(=O)[nH]4)ccc32)ccn1.
What is the InChIKey of 1-[(2-amino-4-pyridinyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(6-oxo-1H-pyridin-2-yl)indole-2-carboxylic acid?
The InChIKey is QZATWFMDMZMHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5O4/c26-20-11-14(8-10-27-20)13-30-19-7-6-15(18-4-1-5-21(31)29-18)12-17(19)22(23(30)25(33)34)16-3-2-9-28-24(16)32/h1-12H,13H2,(H2,26,27)(H,28,32)(H,29,31)(H,33,34).
What are the key properties of 1-[(2-amino-4-pyridinyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(6-oxo-1H-pyridin-2-yl)indole-2-carboxylic acid?
1-[(2-amino-4-pyridinyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(6-oxo-1H-pyridin-2-yl)indole-2-carboxylic acid has a molecular weight of 453.46 g/mol, XLogP of 3.08, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-amino-4-pyridinyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(6-oxo-1H-pyridin-2-yl)indole-2-carboxylic acid is sourced from PubChem (CID 56950586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).