5-chloro-N-methylsulfonyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide

C23H26ClN3O6S2 — CID 58132339

About 5-chloro-N-methylsulfonyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide

5-chloro-N-methylsulfonyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide (PubChem CID 58132339) has the molecular formula C23H26ClN3O6S2 and a molecular weight of 540.06 g/mol. Its IUPAC name is 5-chloro-N-methylsulfonyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-methylsulfonyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide
• PubChem CID: 58132339
• Molecular Formula: C23H26ClN3O6S2
• Molecular Weight: 540.06 g/mol
• Exact Mass: 539.10
• IUPAC Name: 5-chloro-N-methylsulfonyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide
• SMILES: CS(=O)(=O)NC(=O)c1c(C2=CC=CCC2=O)c2cc(Cl)ccc2n1CC1CCN(S(C)(=O)=O)CC1
• InChI: InChI=1S/C23H26ClN3O6S2/c1-34(30,31)25-23(29)22-21(17-5-3-4-6-20(17)28)18-13-16(24)7-8-19(18)27(22)14-15-9-11-26(12-10-15)35(2,32)33/h3-5,7-8,13,15H,6,9-12,14H2,1-2H3,(H,25,29)
• InChIKey: GYZZKGWIKIQHDK-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 122.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.06
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-methylsulfonyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide?

The IUPAC name of 5-chloro-N-methylsulfonyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide (CID 58132339) is 5-chloro-N-methylsulfonyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide.

What is the SMILES notation for 5-chloro-N-methylsulfonyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide?

The canonical SMILES for 5-chloro-N-methylsulfonyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide is CS(=O)(=O)NC(=O)c1c(C2=CC=CCC2=O)c2cc(Cl)ccc2n1CC1CCN(S(C)(=O)=O)CC1.

What is the InChIKey of 5-chloro-N-methylsulfonyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide?

The InChIKey is GYZZKGWIKIQHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O6S2/c1-34(30,31)25-23(29)22-21(17-5-3-4-6-20(17)28)18-13-16(24)7-8-19(18)27(22)14-15-9-11-26(12-10-15)35(2,32)33/h3-5,7-8,13,15H,6,9-12,14H2,1-2H3,(H,25,29).

What are the key properties of 5-chloro-N-methylsulfonyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide?

5-chloro-N-methylsulfonyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide has a molecular weight of 540.06 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-methylsulfonyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide is sourced from PubChem (CID 58132339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).