1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(2-oxo-1H-pyridin-3-yl)-N-(3-sulfamoylphenyl)sulfonylindole-2-carboxamide

C26H21ClN6O6S2 — CID 57399421

IUPAC1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(2-oxo-1H-pyridin-3-yl)-N-(3-sulfamoylphenyl)sulfonylindole-2-carboxamide
SMILESNc1cc(Cn2c(C(=O)NS(=O)(=O)c3cccc(S(N)(=O)=O)c3)c(-c3ccc[nH]c3=O)c3cc(Cl)ccc32)ccn1
InChIInChI=1S/C26H21ClN6O6S2/c27-16-6-7-21-20(12-16)23(19-5-2-9-31-25(19)34)24(33(21)14-15-8-10-30-22(28)11-15)26(35)32-41(38,39)18-4-1-3-17(13-18)40(29,36)37/h1-13H,14H2,(H2,28,30)(H,31,34)(H,32,35)(H2,29,36,37)
InChIKeyDBBYJRWANFFVOG-UHFFFAOYSA-N
MW613.08 g/mol
LogP2.44
Rot. Bonds7

About 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(2-oxo-1H-pyridin-3-yl)-N-(3-sulfamoylphenyl)sulfonylindole-2-carboxamide

1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(2-oxo-1H-pyridin-3-yl)-N-(3-sulfamoylphenyl)sulfonylindole-2-carboxamide (PubChem CID 57399421) has the molecular formula C26H21ClN6O6S2 and a molecular weight of 613.08 g/mol. Its IUPAC name is 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(2-oxo-1H-pyridin-3-yl)-N-(3-sulfamoylphenyl)sulfonylindole-2-carboxamide.

Molecular Properties

Compound Name1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(2-oxo-1H-pyridin-3-yl)-N-(3-sulfamoylphenyl)sulfonylindole-2-carboxamide
PubChem CID57399421
Molecular FormulaC26H21ClN6O6S2
Molecular Weight613.08 g/mol
Exact Mass612.07
IUPAC Name1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(2-oxo-1H-pyridin-3-yl)-N-(3-sulfamoylphenyl)sulfonylindole-2-carboxamide
SMILESNc1cc(Cn2c(C(=O)NS(=O)(=O)c3cccc(S(N)(=O)=O)c3)c(-c3ccc[nH]c3=O)c3cc(Cl)ccc32)ccn1
InChIInChI=1S/C26H21ClN6O6S2/c27-16-6-7-21-20(12-16)23(19-5-2-9-31-25(19)34)24(33(21)14-15-8-10-30-22(28)11-15)26(35)32-41(38,39)18-4-1-3-17(13-18)40(29,36)37/h1-13H,14H2,(H2,28,30)(H,31,34)(H,32,35)(H2,29,36,37)
InChIKeyDBBYJRWANFFVOG-UHFFFAOYSA-N
XLogP2.44
TPSA200.10 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.08
LogP ≤ 52.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(2-oxo-1H-pyridin-3-yl)-N-(3-sulfamoylphenyl)sulfonylindole-2-carboxamide?
The IUPAC name of 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(2-oxo-1H-pyridin-3-yl)-N-(3-sulfamoylphenyl)sulfonylindole-2-carboxamide (CID 57399421) is 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(2-oxo-1H-pyridin-3-yl)-N-(3-sulfamoylphenyl)sulfonylindole-2-carboxamide.
What is the SMILES notation for 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(2-oxo-1H-pyridin-3-yl)-N-(3-sulfamoylphenyl)sulfonylindole-2-carboxamide?
The canonical SMILES for 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(2-oxo-1H-pyridin-3-yl)-N-(3-sulfamoylphenyl)sulfonylindole-2-carboxamide is Nc1cc(Cn2c(C(=O)NS(=O)(=O)c3cccc(S(N)(=O)=O)c3)c(-c3ccc[nH]c3=O)c3cc(Cl)ccc32)ccn1.
What is the InChIKey of 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(2-oxo-1H-pyridin-3-yl)-N-(3-sulfamoylphenyl)sulfonylindole-2-carboxamide?
The InChIKey is DBBYJRWANFFVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN6O6S2/c27-16-6-7-21-20(12-16)23(19-5-2-9-31-25(19)34)24(33(21)14-15-8-10-30-22(28)11-15)26(35)32-41(38,39)18-4-1-3-17(13-18)40(29,36)37/h1-13H,14H2,(H2,28,30)(H,31,34)(H,32,35)(H2,29,36,37).
What are the key properties of 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(2-oxo-1H-pyridin-3-yl)-N-(3-sulfamoylphenyl)sulfonylindole-2-carboxamide?
1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(2-oxo-1H-pyridin-3-yl)-N-(3-sulfamoylphenyl)sulfonylindole-2-carboxamide has a molecular weight of 613.08 g/mol, XLogP of 2.44, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(2-oxo-1H-pyridin-3-yl)-N-(3-sulfamoylphenyl)sulfonylindole-2-carboxamide is sourced from PubChem (CID 57399421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).