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

C27H23ClN6O6S2 — CID 25224865

IUPAC1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-[3-(methanesulfonamido)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
SMILESCS(=O)(=O)Nc1cccc(S(=O)(=O)NC(=O)c2c(-c3ccc[nH]c3=O)c3cc(Cl)ccc3n2Cc2ccnc(N)c2)c1
InChIInChI=1S/C27H23ClN6O6S2/c1-41(37,38)32-18-4-2-5-19(14-18)42(39,40)33-27(36)25-24(20-6-3-10-31-26(20)35)21-13-17(28)7-8-22(21)34(25)15-16-9-11-30-23(29)12-16/h2-14,32H,15H2,1H3,(H2,29,30)(H,31,35)(H,33,36)
InChIKeyCDTLONANIBXQJQ-UHFFFAOYSA-N
MW627.10 g/mol
LogP3.17
Rot. Bonds8

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

1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-[3-(methanesulfonamido)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide (PubChem CID 25224865) has the molecular formula C27H23ClN6O6S2 and a molecular weight of 627.10 g/mol. Its IUPAC name is 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-[3-(methanesulfonamido)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide.

Molecular Properties

Compound Name1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-[3-(methanesulfonamido)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
PubChem CID25224865
Molecular FormulaC27H23ClN6O6S2
Molecular Weight627.10 g/mol
Exact Mass626.08
IUPAC Name1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-[3-(methanesulfonamido)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
SMILESCS(=O)(=O)Nc1cccc(S(=O)(=O)NC(=O)c2c(-c3ccc[nH]c3=O)c3cc(Cl)ccc3n2Cc2ccnc(N)c2)c1
InChIInChI=1S/C27H23ClN6O6S2/c1-41(37,38)32-18-4-2-5-19(14-18)42(39,40)33-27(36)25-24(20-6-3-10-31-26(20)35)21-13-17(28)7-8-22(21)34(25)15-16-9-11-30-23(29)12-16/h2-14,32H,15H2,1H3,(H2,29,30)(H,31,35)(H,33,36)
InChIKeyCDTLONANIBXQJQ-UHFFFAOYSA-N
XLogP3.17
TPSA186.11 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.10
LogP ≤ 53.17
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-N-[3-(methanesulfonamido)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
The IUPAC name of 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-[3-(methanesulfonamido)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide (CID 25224865) is 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-[3-(methanesulfonamido)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide.
What is the SMILES notation for 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-[3-(methanesulfonamido)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
The canonical SMILES for 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-[3-(methanesulfonamido)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide is CS(=O)(=O)Nc1cccc(S(=O)(=O)NC(=O)c2c(-c3ccc[nH]c3=O)c3cc(Cl)ccc3n2Cc2ccnc(N)c2)c1.
What is the InChIKey of 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-[3-(methanesulfonamido)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
The InChIKey is CDTLONANIBXQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN6O6S2/c1-41(37,38)32-18-4-2-5-19(14-18)42(39,40)33-27(36)25-24(20-6-3-10-31-26(20)35)21-13-17(28)7-8-22(21)34(25)15-16-9-11-30-23(29)12-16/h2-14,32H,15H2,1H3,(H2,29,30)(H,31,35)(H,33,36).
What are the key properties of 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-[3-(methanesulfonamido)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-[3-(methanesulfonamido)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide has a molecular weight of 627.10 g/mol, XLogP of 3.17, 8 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-N-[3-(methanesulfonamido)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide is sourced from PubChem (CID 25224865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).