[(E,3R)-5-(3,5-dimethylphenyl)-1-phenylpent-1-en-3-yl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate

C38H36ClNO4 — CID 165413353

About [(E,3R)-5-(3,5-dimethylphenyl)-1-phenylpent-1-en-3-yl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate

[(E,3R)-5-(3,5-dimethylphenyl)-1-phenylpent-1-en-3-yl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate (PubChem CID 165413353) has the molecular formula C38H36ClNO4 and a molecular weight of 606.16 g/mol. Its IUPAC name is [(E,3R)-5-(3,5-dimethylphenyl)-1-phenylpent-1-en-3-yl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate.

Molecular Properties

• Compound Name: [(E,3R)-5-(3,5-dimethylphenyl)-1-phenylpent-1-en-3-yl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
• PubChem CID: 165413353
• Molecular Formula: C38H36ClNO4
• Molecular Weight: 606.16 g/mol
• Exact Mass: 605.23
• IUPAC Name: [(E,3R)-5-(3,5-dimethylphenyl)-1-phenylpent-1-en-3-yl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
• SMILES: COc1ccc2c(c1)c(CC(=O)O[C@@H](/C=C/c1ccccc1)CCc1cc(C)cc(C)c1)c(C)n2C(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C38H36ClNO4/c1-25-20-26(2)22-29(21-25)11-17-32(16-10-28-8-6-5-7-9-28)44-37(41)24-34-27(3)40(36-19-18-33(43-4)23-35(34)36)38(42)30-12-14-31(39)15-13-30/h5-10,12-16,18-23,32H,11,17,24H2,1-4H3/b16-10+/t32-/m0/s1
• InChIKey: JRAJQWJTABBNKA-HXYSATKESA-N
• XLogP: 8.72
• TPSA: 57.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.16
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(E,3R)-5-(3,5-dimethylphenyl)-1-phenylpent-1-en-3-yl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?

The IUPAC name of [(E,3R)-5-(3,5-dimethylphenyl)-1-phenylpent-1-en-3-yl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate (CID 165413353) is [(E,3R)-5-(3,5-dimethylphenyl)-1-phenylpent-1-en-3-yl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate.

What is the SMILES notation for [(E,3R)-5-(3,5-dimethylphenyl)-1-phenylpent-1-en-3-yl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?

The canonical SMILES for [(E,3R)-5-(3,5-dimethylphenyl)-1-phenylpent-1-en-3-yl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate is COc1ccc2c(c1)c(CC(=O)O[C@@H](/C=C/c1ccccc1)CCc1cc(C)cc(C)c1)c(C)n2C(=O)c1ccc(Cl)cc1.

What is the InChIKey of [(E,3R)-5-(3,5-dimethylphenyl)-1-phenylpent-1-en-3-yl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?

The InChIKey is JRAJQWJTABBNKA-HXYSATKESA-N. The full InChI is InChI=1S/C38H36ClNO4/c1-25-20-26(2)22-29(21-25)11-17-32(16-10-28-8-6-5-7-9-28)44-37(41)24-34-27(3)40(36-19-18-33(43-4)23-35(34)36)38(42)30-12-14-31(39)15-13-30/h5-10,12-16,18-23,32H,11,17,24H2,1-4H3/b16-10+/t32-/m0/s1.

What are the key properties of [(E,3R)-5-(3,5-dimethylphenyl)-1-phenylpent-1-en-3-yl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?

[(E,3R)-5-(3,5-dimethylphenyl)-1-phenylpent-1-en-3-yl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate has a molecular weight of 606.16 g/mol, XLogP of 8.72, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,3R)-5-(3,5-dimethylphenyl)-1-phenylpent-1-en-3-yl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate is sourced from PubChem (CID 165413353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).