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

C30H31ClN2O5S — CID 58132945

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

5-chloro-1-[[4-(5-methyl-3-oxohexyl)phenyl]methyl]-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide (PubChem CID 58132945) has the molecular formula C30H31ClN2O5S and a molecular weight of 567.11 g/mol. Its IUPAC name is 5-chloro-1-[[4-(5-methyl-3-oxohexyl)phenyl]methyl]-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-1-[[4-(5-methyl-3-oxohexyl)phenyl]methyl]-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide
• PubChem CID: 58132945
• Molecular Formula: C30H31ClN2O5S
• Molecular Weight: 567.11 g/mol
• Exact Mass: 566.16
• IUPAC Name: 5-chloro-1-[[4-(5-methyl-3-oxohexyl)phenyl]methyl]-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide
• SMILES: CC(C)CC(=O)CCc1ccc(Cn2c(C(=O)NS(C)(=O)=O)c(C3=CC=CCC3=O)c3cc(Cl)ccc32)cc1
• InChI: InChI=1S/C30H31ClN2O5S/c1-19(2)16-23(34)14-12-20-8-10-21(11-9-20)18-33-26-15-13-22(31)17-25(26)28(24-6-4-5-7-27(24)35)29(33)30(36)32-39(3,37)38/h4-6,8-11,13,15,17,19H,7,12,14,16,18H2,1-3H3,(H,32,36)
• InChIKey: RIXPSPRUIROFSU-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 102.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.11
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

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

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

The canonical SMILES for 5-chloro-1-[[4-(5-methyl-3-oxohexyl)phenyl]methyl]-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide is CC(C)CC(=O)CCc1ccc(Cn2c(C(=O)NS(C)(=O)=O)c(C3=CC=CCC3=O)c3cc(Cl)ccc32)cc1.

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

The InChIKey is RIXPSPRUIROFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN2O5S/c1-19(2)16-23(34)14-12-20-8-10-21(11-9-20)18-33-26-15-13-22(31)17-25(26)28(24-6-4-5-7-27(24)35)29(33)30(36)32-39(3,37)38/h4-6,8-11,13,15,17,19H,7,12,14,16,18H2,1-3H3,(H,32,36).

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

5-chloro-1-[[4-(5-methyl-3-oxohexyl)phenyl]methyl]-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide has a molecular weight of 567.11 g/mol, XLogP of 5.49, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-1-[[4-(5-methyl-3-oxohexyl)phenyl]methyl]-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide is sourced from PubChem (CID 58132945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).