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

C26H20ClN5O4S — CID 57401245

IUPAC1-[(2-amino-4-pyridinyl)methyl]-N-(benzenesulfonyl)-5-chloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
SMILESNc1cc(Cn2c(C(=O)NS(=O)(=O)c3ccccc3)c(-c3ccc[nH]c3=O)c3cc(Cl)ccc32)ccn1
InChIInChI=1S/C26H20ClN5O4S/c27-17-8-9-21-20(14-17)23(19-7-4-11-30-25(19)33)24(32(21)15-16-10-12-29-22(28)13-16)26(34)31-37(35,36)18-5-2-1-3-6-18/h1-14H,15H2,(H2,28,29)(H,30,33)(H,31,34)
InChIKeyBKZWOCPZKAWWRV-UHFFFAOYSA-N
MW534.00 g/mol
LogP3.79
Rot. Bonds6

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

1-[(2-amino-4-pyridinyl)methyl]-N-(benzenesulfonyl)-5-chloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide (PubChem CID 57401245) has the molecular formula C26H20ClN5O4S and a molecular weight of 534.00 g/mol. Its IUPAC name is 1-[(2-amino-4-pyridinyl)methyl]-N-(benzenesulfonyl)-5-chloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide.

Molecular Properties

Compound Name1-[(2-amino-4-pyridinyl)methyl]-N-(benzenesulfonyl)-5-chloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
PubChem CID57401245
Molecular FormulaC26H20ClN5O4S
Molecular Weight534.00 g/mol
Exact Mass533.09
IUPAC Name1-[(2-amino-4-pyridinyl)methyl]-N-(benzenesulfonyl)-5-chloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
SMILESNc1cc(Cn2c(C(=O)NS(=O)(=O)c3ccccc3)c(-c3ccc[nH]c3=O)c3cc(Cl)ccc32)ccn1
InChIInChI=1S/C26H20ClN5O4S/c27-17-8-9-21-20(14-17)23(19-7-4-11-30-25(19)33)24(32(21)15-16-10-12-29-22(28)13-16)26(34)31-37(35,36)18-5-2-1-3-6-18/h1-14H,15H2,(H2,28,29)(H,30,33)(H,31,34)
InChIKeyBKZWOCPZKAWWRV-UHFFFAOYSA-N
XLogP3.79
TPSA139.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.00
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-amino-4-pyridinyl)methyl]-N-(benzenesulfonyl)-5-chloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
The IUPAC name of 1-[(2-amino-4-pyridinyl)methyl]-N-(benzenesulfonyl)-5-chloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide (CID 57401245) is 1-[(2-amino-4-pyridinyl)methyl]-N-(benzenesulfonyl)-5-chloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide.
What is the SMILES notation for 1-[(2-amino-4-pyridinyl)methyl]-N-(benzenesulfonyl)-5-chloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
The canonical SMILES for 1-[(2-amino-4-pyridinyl)methyl]-N-(benzenesulfonyl)-5-chloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide is Nc1cc(Cn2c(C(=O)NS(=O)(=O)c3ccccc3)c(-c3ccc[nH]c3=O)c3cc(Cl)ccc32)ccn1.
What is the InChIKey of 1-[(2-amino-4-pyridinyl)methyl]-N-(benzenesulfonyl)-5-chloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
The InChIKey is BKZWOCPZKAWWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN5O4S/c27-17-8-9-21-20(14-17)23(19-7-4-11-30-25(19)33)24(32(21)15-16-10-12-29-22(28)13-16)26(34)31-37(35,36)18-5-2-1-3-6-18/h1-14H,15H2,(H2,28,29)(H,30,33)(H,31,34).
What are the key properties of 1-[(2-amino-4-pyridinyl)methyl]-N-(benzenesulfonyl)-5-chloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
1-[(2-amino-4-pyridinyl)methyl]-N-(benzenesulfonyl)-5-chloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide has a molecular weight of 534.00 g/mol, XLogP of 3.79, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-amino-4-pyridinyl)methyl]-N-(benzenesulfonyl)-5-chloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide is sourced from PubChem (CID 57401245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).