5-chloro-1-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)-N-[3-(2-oxopropyl)phenyl]sulfonylindole-2-carboxamide

C25H21ClN2O5S — CID 58132453

IUPAC5-chloro-1-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)-N-[3-(2-oxopropyl)phenyl]sulfonylindole-2-carboxamide
SMILESCC(=O)Cc1cccc(S(=O)(=O)NC(=O)c2c(C3=CC=CCC3=O)c3cc(Cl)ccc3n2C)c1
InChIInChI=1S/C25H21ClN2O5S/c1-15(29)12-16-6-5-7-18(13-16)34(32,33)27-25(31)24-23(19-8-3-4-9-22(19)30)20-14-17(26)10-11-21(20)28(24)2/h3-8,10-11,13-14H,9,12H2,1-2H3,(H,27,31)
InChIKeyGMQVAGFIUJJCHI-UHFFFAOYSA-N
MW496.97 g/mol
LogP3.99
Rot. Bonds6

About 5-chloro-1-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)-N-[3-(2-oxopropyl)phenyl]sulfonylindole-2-carboxamide

5-chloro-1-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)-N-[3-(2-oxopropyl)phenyl]sulfonylindole-2-carboxamide (PubChem CID 58132453) has the molecular formula C25H21ClN2O5S and a molecular weight of 496.97 g/mol. Its IUPAC name is 5-chloro-1-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)-N-[3-(2-oxopropyl)phenyl]sulfonylindole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-1-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)-N-[3-(2-oxopropyl)phenyl]sulfonylindole-2-carboxamide
PubChem CID58132453
Molecular FormulaC25H21ClN2O5S
Molecular Weight496.97 g/mol
Exact Mass496.09
IUPAC Name5-chloro-1-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)-N-[3-(2-oxopropyl)phenyl]sulfonylindole-2-carboxamide
SMILESCC(=O)Cc1cccc(S(=O)(=O)NC(=O)c2c(C3=CC=CCC3=O)c3cc(Cl)ccc3n2C)c1
InChIInChI=1S/C25H21ClN2O5S/c1-15(29)12-16-6-5-7-18(13-16)34(32,33)27-25(31)24-23(19-8-3-4-9-22(19)30)20-14-17(26)10-11-21(20)28(24)2/h3-8,10-11,13-14H,9,12H2,1-2H3,(H,27,31)
InChIKeyGMQVAGFIUJJCHI-UHFFFAOYSA-N
XLogP3.99
TPSA102.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.97
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[3-(aminomethyl)phenyl]methyl]-5-chloro-N-[3-(methylsulfonylmethyl)phenyl]sulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide
CID 58132378
5-chloro-1-[(2,3-difluorophenyl)methyl]-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide
CID 58132789
1-[(3-bromophenyl)methyl]-5-chloro-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide
CID 58132242
5-chloro-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)-1-[(2,3,4-trifluorophenyl)methyl]indole-2-carboxamide
CID 58132480
5-chloro-N-(4-cyanophenyl)sulfonyl-1-[(2,5-difluorophenyl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide
CID 58132596
N-benzylsulfonyl-5-chloro-1-[(2,5-difluorophenyl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide;methane
CID 162260721
5-chloro-1-[[4-(5-methyl-3-oxohexyl)phenyl]methyl]-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide
CID 58132945
5-chloro-1-[(2-chlorophenyl)methyl]-N-[3-(methylsulfonylmethyl)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide;5-chloro-1-[(2-chloro-4-pyridinyl)methyl]-N-[3-(methylsulfonylmethyl)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide;5-chloro-1-[(2-fluorophenyl)methyl]-N-[3-(methanesulfonamido)-4-methylphenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide;5-chloro-1-[[3-(methanesulfonamido)phenyl]methyl]-N-[3-(methylsulfonylmethyl)phenyl]sulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide
CID 158129895
5-chloro-1-[(4-chloro-6-fluoroquinolin-3-yl)methyl]-N-cyclopropylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide
CID 58132866
1-[[3-(methanesulfonamido)phenyl]methyl]-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)-5-(trifluoromethoxy)indole-2-carboxamide
CID 58132478
5-chloro-1-ethyl-N-[3-(methylsulfonylmethyl)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
CID 58132395
5-chloro-1-[(2-methylquinolin-6-yl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylic acid
CID 58240902

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)-N-[3-(2-oxopropyl)phenyl]sulfonylindole-2-carboxamide?
The IUPAC name of 5-chloro-1-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)-N-[3-(2-oxopropyl)phenyl]sulfonylindole-2-carboxamide (CID 58132453) is 5-chloro-1-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)-N-[3-(2-oxopropyl)phenyl]sulfonylindole-2-carboxamide.
What is the SMILES notation for 5-chloro-1-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)-N-[3-(2-oxopropyl)phenyl]sulfonylindole-2-carboxamide?
The canonical SMILES for 5-chloro-1-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)-N-[3-(2-oxopropyl)phenyl]sulfonylindole-2-carboxamide is CC(=O)Cc1cccc(S(=O)(=O)NC(=O)c2c(C3=CC=CCC3=O)c3cc(Cl)ccc3n2C)c1.
What is the InChIKey of 5-chloro-1-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)-N-[3-(2-oxopropyl)phenyl]sulfonylindole-2-carboxamide?
The InChIKey is GMQVAGFIUJJCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O5S/c1-15(29)12-16-6-5-7-18(13-16)34(32,33)27-25(31)24-23(19-8-3-4-9-22(19)30)20-14-17(26)10-11-21(20)28(24)2/h3-8,10-11,13-14H,9,12H2,1-2H3,(H,27,31).
What are the key properties of 5-chloro-1-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)-N-[3-(2-oxopropyl)phenyl]sulfonylindole-2-carboxamide?
5-chloro-1-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)-N-[3-(2-oxopropyl)phenyl]sulfonylindole-2-carboxamide has a molecular weight of 496.97 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)-N-[3-(2-oxopropyl)phenyl]sulfonylindole-2-carboxamide is sourced from PubChem (CID 58132453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).