3-cyclohexyl-1-[2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid

C34H36N2O5S — CID 11387694

About 3-cyclohexyl-1-[2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid

3-cyclohexyl-1-[2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid (PubChem CID 11387694) has the molecular formula C34H36N2O5S and a molecular weight of 584.74 g/mol. Its IUPAC name is 3-cyclohexyl-1-[2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid.

Molecular Properties

• Compound Name: 3-cyclohexyl-1-[2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid
• PubChem CID: 11387694
• Molecular Formula: C34H36N2O5S
• Molecular Weight: 584.74 g/mol
• Exact Mass: 584.23
• IUPAC Name: 3-cyclohexyl-1-[2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid
• SMILES: O=C(O)c1ccc2c(C3CCCCC3)c(-c3ccc(OCc4ccccc4)cc3)n(CC(=O)N3CCS(=O)CC3)c2c1
• InChI: InChI=1S/C34H36N2O5S/c37-31(35-17-19-42(40)20-18-35)22-36-30-21-27(34(38)39)13-16-29(30)32(25-9-5-2-6-10-25)33(36)26-11-14-28(15-12-26)41-23-24-7-3-1-4-8-24/h1,3-4,7-8,11-16,21,25H,2,5-6,9-10,17-20,22-23H2,(H,38,39)
• InChIKey: RLWNYHARZFYVRJ-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 88.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.74
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid?

The IUPAC name of 3-cyclohexyl-1-[2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid (CID 11387694) is 3-cyclohexyl-1-[2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid.

What is the SMILES notation for 3-cyclohexyl-1-[2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid?

The canonical SMILES for 3-cyclohexyl-1-[2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid is O=C(O)c1ccc2c(C3CCCCC3)c(-c3ccc(OCc4ccccc4)cc3)n(CC(=O)N3CCS(=O)CC3)c2c1.

What is the InChIKey of 3-cyclohexyl-1-[2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid?

The InChIKey is RLWNYHARZFYVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N2O5S/c37-31(35-17-19-42(40)20-18-35)22-36-30-21-27(34(38)39)13-16-29(30)32(25-9-5-2-6-10-25)33(36)26-11-14-28(15-12-26)41-23-24-7-3-1-4-8-24/h1,3-4,7-8,11-16,21,25H,2,5-6,9-10,17-20,22-23H2,(H,38,39).

What are the key properties of 3-cyclohexyl-1-[2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid?

3-cyclohexyl-1-[2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid has a molecular weight of 584.74 g/mol, XLogP of 6.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclohexyl-1-[2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid is sourced from PubChem (CID 11387694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).