2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-1-[(2R)-2-[3,3-difluoro-2-(4-phenylphenyl)prop-2-enyl]pyrrolidin-1-yl]ethanone

C38H33ClF2N2O3 — CID 164666026

About 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-1-[(2R)-2-[3,3-difluoro-2-(4-phenylphenyl)prop-2-enyl]pyrrolidin-1-yl]ethanone

2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-1-[(2R)-2-[3,3-difluoro-2-(4-phenylphenyl)prop-2-enyl]pyrrolidin-1-yl]ethanone (PubChem CID 164666026) has the molecular formula C38H33ClF2N2O3 and a molecular weight of 639.14 g/mol. Its IUPAC name is 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-1-[(2R)-2-[3,3-difluoro-2-(4-phenylphenyl)prop-2-enyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-1-[(2R)-2-[3,3-difluoro-2-(4-phenylphenyl)prop-2-enyl]pyrrolidin-1-yl]ethanone
• PubChem CID: 164666026
• Molecular Formula: C38H33ClF2N2O3
• Molecular Weight: 639.14 g/mol
• Exact Mass: 638.21
• IUPAC Name: 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-1-[(2R)-2-[3,3-difluoro-2-(4-phenylphenyl)prop-2-enyl]pyrrolidin-1-yl]ethanone
• SMILES: COc1ccc2c(c1)c(CC(=O)N1CCC[C@@H]1CC(=C(F)F)c1ccc(-c3ccccc3)cc1)c(C)n2C(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C38H33ClF2N2O3/c1-24-32(34-22-31(46-2)18-19-35(34)43(24)38(45)28-14-16-29(39)17-15-28)23-36(44)42-20-6-9-30(42)21-33(37(40)41)27-12-10-26(11-13-27)25-7-4-3-5-8-25/h3-5,7-8,10-19,22,30H,6,9,20-21,23H2,1-2H3/t30-/m1/s1
• InChIKey: JUDVGYLTFNMEQP-SSEXGKCCSA-N
• XLogP: 9.20
• TPSA: 51.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.14
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-1-[(2R)-2-[3,3-difluoro-2-(4-phenylphenyl)prop-2-enyl]pyrrolidin-1-yl]ethanone?

The IUPAC name of 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-1-[(2R)-2-[3,3-difluoro-2-(4-phenylphenyl)prop-2-enyl]pyrrolidin-1-yl]ethanone (CID 164666026) is 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-1-[(2R)-2-[3,3-difluoro-2-(4-phenylphenyl)prop-2-enyl]pyrrolidin-1-yl]ethanone.

What is the SMILES notation for 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-1-[(2R)-2-[3,3-difluoro-2-(4-phenylphenyl)prop-2-enyl]pyrrolidin-1-yl]ethanone?

The canonical SMILES for 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-1-[(2R)-2-[3,3-difluoro-2-(4-phenylphenyl)prop-2-enyl]pyrrolidin-1-yl]ethanone is COc1ccc2c(c1)c(CC(=O)N1CCC[C@@H]1CC(=C(F)F)c1ccc(-c3ccccc3)cc1)c(C)n2C(=O)c1ccc(Cl)cc1.

What is the InChIKey of 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-1-[(2R)-2-[3,3-difluoro-2-(4-phenylphenyl)prop-2-enyl]pyrrolidin-1-yl]ethanone?

The InChIKey is JUDVGYLTFNMEQP-SSEXGKCCSA-N. The full InChI is InChI=1S/C38H33ClF2N2O3/c1-24-32(34-22-31(46-2)18-19-35(34)43(24)38(45)28-14-16-29(39)17-15-28)23-36(44)42-20-6-9-30(42)21-33(37(40)41)27-12-10-26(11-13-27)25-7-4-3-5-8-25/h3-5,7-8,10-19,22,30H,6,9,20-21,23H2,1-2H3/t30-/m1/s1.

What are the key properties of 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-1-[(2R)-2-[3,3-difluoro-2-(4-phenylphenyl)prop-2-enyl]pyrrolidin-1-yl]ethanone?

2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-1-[(2R)-2-[3,3-difluoro-2-(4-phenylphenyl)prop-2-enyl]pyrrolidin-1-yl]ethanone has a molecular weight of 639.14 g/mol, XLogP of 9.20, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-1-[(2R)-2-[3,3-difluoro-2-(4-phenylphenyl)prop-2-enyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 164666026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).