5-chloro-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)-1-(piperidin-4-ylmethyl)indole-2-carboxamide

C22H24ClN3O4S — CID 58132684

IUPAC5-chloro-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)-1-(piperidin-4-ylmethyl)indole-2-carboxamide
SMILESCS(=O)(=O)NC(=O)c1c(C2=CC=CCC2=O)c2cc(Cl)ccc2n1CC1CCNCC1
InChIInChI=1S/C22H24ClN3O4S/c1-31(29,30)25-22(28)21-20(16-4-2-3-5-19(16)27)17-12-15(23)6-7-18(17)26(21)13-14-8-10-24-11-9-14/h2-4,6-7,12,14,24H,5,8-11,13H2,1H3,(H,25,28)
InChIKeyMUOKKIVKVXHMBS-UHFFFAOYSA-N
MW461.97 g/mol
LogP2.90
Rot. Bonds5

About 5-chloro-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)-1-(piperidin-4-ylmethyl)indole-2-carboxamide

5-chloro-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)-1-(piperidin-4-ylmethyl)indole-2-carboxamide (PubChem CID 58132684) has the molecular formula C22H24ClN3O4S and a molecular weight of 461.97 g/mol. Its IUPAC name is 5-chloro-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)-1-(piperidin-4-ylmethyl)indole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)-1-(piperidin-4-ylmethyl)indole-2-carboxamide
PubChem CID58132684
Molecular FormulaC22H24ClN3O4S
Molecular Weight461.97 g/mol
Exact Mass461.12
IUPAC Name5-chloro-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)-1-(piperidin-4-ylmethyl)indole-2-carboxamide
SMILESCS(=O)(=O)NC(=O)c1c(C2=CC=CCC2=O)c2cc(Cl)ccc2n1CC1CCNCC1
InChIInChI=1S/C22H24ClN3O4S/c1-31(29,30)25-22(28)21-20(16-4-2-3-5-19(16)27)17-12-15(23)6-7-18(17)26(21)13-14-8-10-24-11-9-14/h2-4,6-7,12,14,24H,5,8-11,13H2,1H3,(H,25,28)
InChIKeyMUOKKIVKVXHMBS-UHFFFAOYSA-N
XLogP2.90
TPSA97.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.97
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-N-methylsulfonyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide
CID 58132339
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-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-1-[[4-(5-methyl-3-oxohexyl)phenyl]methyl]-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide
CID 58132945
5-cyclopropyl-1-[(2,4-difluorophenyl)methyl]-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide
CID 58132929
5-ethyl-1-[[2-fluoro-5-(2-oxopropyl)phenyl]methyl]-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide
CID 58132751
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
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
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-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)-N-[3-(2-oxopropyl)phenyl]sulfonylindole-2-carboxamide
CID 58132453

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)-1-(piperidin-4-ylmethyl)indole-2-carboxamide?
The IUPAC name of 5-chloro-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)-1-(piperidin-4-ylmethyl)indole-2-carboxamide (CID 58132684) is 5-chloro-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)-1-(piperidin-4-ylmethyl)indole-2-carboxamide.
What is the SMILES notation for 5-chloro-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)-1-(piperidin-4-ylmethyl)indole-2-carboxamide?
The canonical SMILES for 5-chloro-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)-1-(piperidin-4-ylmethyl)indole-2-carboxamide is CS(=O)(=O)NC(=O)c1c(C2=CC=CCC2=O)c2cc(Cl)ccc2n1CC1CCNCC1.
What is the InChIKey of 5-chloro-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)-1-(piperidin-4-ylmethyl)indole-2-carboxamide?
The InChIKey is MUOKKIVKVXHMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O4S/c1-31(29,30)25-22(28)21-20(16-4-2-3-5-19(16)27)17-12-15(23)6-7-18(17)26(21)13-14-8-10-24-11-9-14/h2-4,6-7,12,14,24H,5,8-11,13H2,1H3,(H,25,28).
What are the key properties of 5-chloro-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)-1-(piperidin-4-ylmethyl)indole-2-carboxamide?
5-chloro-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)-1-(piperidin-4-ylmethyl)indole-2-carboxamide has a molecular weight of 461.97 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)-1-(piperidin-4-ylmethyl)indole-2-carboxamide is sourced from PubChem (CID 58132684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).