3-cyclohexyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid

C34H34N2O4 — CID 11376065

About 3-cyclohexyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid

3-cyclohexyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid (PubChem CID 11376065) has the molecular formula C34H34N2O4 and a molecular weight of 534.66 g/mol. Its IUPAC name is 3-cyclohexyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid.

Molecular Properties

• Compound Name: 3-cyclohexyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid
• PubChem CID: 11376065
• Molecular Formula: C34H34N2O4
• Molecular Weight: 534.66 g/mol
• Exact Mass: 534.25
• IUPAC Name: 3-cyclohexyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid
• SMILES: Cc1noc(C)c1Cn1c(-c2ccc(OCc3ccccc3)cc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21
• InChI: InChI=1S/C34H34N2O4/c1-22-30(23(2)40-35-22)20-36-31-19-27(34(37)38)15-18-29(31)32(25-11-7-4-8-12-25)33(36)26-13-16-28(17-14-26)39-21-24-9-5-3-6-10-24/h3,5-6,9-10,13-19,25H,4,7-8,11-12,20-21H2,1-2H3,(H,37,38)
• InChIKey: WDMAPYHQJMBKSF-UHFFFAOYSA-N
• XLogP: 8.29
• TPSA: 77.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.66
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid?

The IUPAC name of 3-cyclohexyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid (CID 11376065) is 3-cyclohexyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid.

What is the SMILES notation for 3-cyclohexyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid?

The canonical SMILES for 3-cyclohexyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid is Cc1noc(C)c1Cn1c(-c2ccc(OCc3ccccc3)cc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21.

What is the InChIKey of 3-cyclohexyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid?

The InChIKey is WDMAPYHQJMBKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N2O4/c1-22-30(23(2)40-35-22)20-36-31-19-27(34(37)38)15-18-29(31)32(25-11-7-4-8-12-25)33(36)26-13-16-28(17-14-26)39-21-24-9-5-3-6-10-24/h3,5-6,9-10,13-19,25H,4,7-8,11-12,20-21H2,1-2H3,(H,37,38).

What are the key properties of 3-cyclohexyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid?

3-cyclohexyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid has a molecular weight of 534.66 g/mol, XLogP of 8.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclohexyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid is sourced from PubChem (CID 11376065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).