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

C28H25ClN6O8S3 — CID 25225831

IUPAC1-[(2-amino-4-pyridinyl)methyl]-N-[3-[bis(methylsulfonyl)amino]phenyl]sulfonyl-5-chloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
SMILESCS(=O)(=O)N(c1cccc(S(=O)(=O)NC(=O)c2c(-c3ccc[nH]c3=O)c3cc(Cl)ccc3n2Cc2ccnc(N)c2)c1)S(C)(=O)=O
InChIInChI=1S/C28H25ClN6O8S3/c1-44(38,39)35(45(2,40)41)19-5-3-6-20(15-19)46(42,43)33-28(37)26-25(21-7-4-11-32-27(21)36)22-14-18(29)8-9-23(22)34(26)16-17-10-12-31-24(30)13-17/h3-15H,16H2,1-2H3,(H2,30,31)(H,32,36)(H,33,37)
InChIKeyZJNAGVBBIUOZTD-UHFFFAOYSA-N
MW705.20 g/mol
LogP2.52
Rot. Bonds9

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

1-[(2-amino-4-pyridinyl)methyl]-N-[3-[bis(methylsulfonyl)amino]phenyl]sulfonyl-5-chloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide (PubChem CID 25225831) has the molecular formula C28H25ClN6O8S3 and a molecular weight of 705.20 g/mol. Its IUPAC name is 1-[(2-amino-4-pyridinyl)methyl]-N-[3-[bis(methylsulfonyl)amino]phenyl]sulfonyl-5-chloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide.

Molecular Properties

Compound Name1-[(2-amino-4-pyridinyl)methyl]-N-[3-[bis(methylsulfonyl)amino]phenyl]sulfonyl-5-chloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
PubChem CID25225831
Molecular FormulaC28H25ClN6O8S3
Molecular Weight705.20 g/mol
Exact Mass704.06
IUPAC Name1-[(2-amino-4-pyridinyl)methyl]-N-[3-[bis(methylsulfonyl)amino]phenyl]sulfonyl-5-chloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
SMILESCS(=O)(=O)N(c1cccc(S(=O)(=O)NC(=O)c2c(-c3ccc[nH]c3=O)c3cc(Cl)ccc3n2Cc2ccnc(N)c2)c1)S(C)(=O)=O
InChIInChI=1S/C28H25ClN6O8S3/c1-44(38,39)35(45(2,40)41)19-5-3-6-20(15-19)46(42,43)33-28(37)26-25(21-7-4-11-32-27(21)36)22-14-18(29)8-9-23(22)34(26)16-17-10-12-31-24(30)13-17/h3-15H,16H2,1-2H3,(H2,30,31)(H,32,36)(H,33,37)
InChIKeyZJNAGVBBIUOZTD-UHFFFAOYSA-N
XLogP2.52
TPSA211.46 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.20
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-amino-4-pyridinyl)methyl]-N-[3-[bis(methylsulfonyl)amino]phenyl]sulfonyl-5-chloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
The IUPAC name of 1-[(2-amino-4-pyridinyl)methyl]-N-[3-[bis(methylsulfonyl)amino]phenyl]sulfonyl-5-chloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide (CID 25225831) is 1-[(2-amino-4-pyridinyl)methyl]-N-[3-[bis(methylsulfonyl)amino]phenyl]sulfonyl-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-[3-[bis(methylsulfonyl)amino]phenyl]sulfonyl-5-chloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
The canonical SMILES for 1-[(2-amino-4-pyridinyl)methyl]-N-[3-[bis(methylsulfonyl)amino]phenyl]sulfonyl-5-chloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide is CS(=O)(=O)N(c1cccc(S(=O)(=O)NC(=O)c2c(-c3ccc[nH]c3=O)c3cc(Cl)ccc3n2Cc2ccnc(N)c2)c1)S(C)(=O)=O.
What is the InChIKey of 1-[(2-amino-4-pyridinyl)methyl]-N-[3-[bis(methylsulfonyl)amino]phenyl]sulfonyl-5-chloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
The InChIKey is ZJNAGVBBIUOZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN6O8S3/c1-44(38,39)35(45(2,40)41)19-5-3-6-20(15-19)46(42,43)33-28(37)26-25(21-7-4-11-32-27(21)36)22-14-18(29)8-9-23(22)34(26)16-17-10-12-31-24(30)13-17/h3-15H,16H2,1-2H3,(H2,30,31)(H,32,36)(H,33,37).
What are the key properties of 1-[(2-amino-4-pyridinyl)methyl]-N-[3-[bis(methylsulfonyl)amino]phenyl]sulfonyl-5-chloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
1-[(2-amino-4-pyridinyl)methyl]-N-[3-[bis(methylsulfonyl)amino]phenyl]sulfonyl-5-chloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide has a molecular weight of 705.20 g/mol, XLogP of 2.52, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-amino-4-pyridinyl)methyl]-N-[3-[bis(methylsulfonyl)amino]phenyl]sulfonyl-5-chloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide is sourced from PubChem (CID 25225831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).