3-(2-fluoro-5-methylphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-1-pyrrolidin-1-ylpropan-1-one

C30H31FN2O — CID 91634984

About 3-(2-fluoro-5-methylphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-1-pyrrolidin-1-ylpropan-1-one

3-(2-fluoro-5-methylphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 91634984) has the molecular formula C30H31FN2O and a molecular weight of 454.59 g/mol. Its IUPAC name is 3-(2-fluoro-5-methylphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

• Compound Name: 3-(2-fluoro-5-methylphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-1-pyrrolidin-1-ylpropan-1-one
• PubChem CID: 91634984
• Molecular Formula: C30H31FN2O
• Molecular Weight: 454.59 g/mol
• Exact Mass: 454.24
• IUPAC Name: 3-(2-fluoro-5-methylphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-1-pyrrolidin-1-ylpropan-1-one
• SMILES: Cc1ccc(Cn2cc(C(CC(=O)N3CCCC3)c3cc(C)ccc3F)c3ccccc32)cc1
• InChI: InChI=1S/C30H31FN2O/c1-21-9-12-23(13-10-21)19-33-20-27(24-7-3-4-8-29(24)33)25(18-30(34)32-15-5-6-16-32)26-17-22(2)11-14-28(26)31/h3-4,7-14,17,20,25H,5-6,15-16,18-19H2,1-2H3
• InChIKey: BRZBHWDGLZHAEF-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 25.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.59
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-5-methylphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-1-pyrrolidin-1-ylpropan-1-one?

The IUPAC name of 3-(2-fluoro-5-methylphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-1-pyrrolidin-1-ylpropan-1-one (CID 91634984) is 3-(2-fluoro-5-methylphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-1-pyrrolidin-1-ylpropan-1-one.

What is the SMILES notation for 3-(2-fluoro-5-methylphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-1-pyrrolidin-1-ylpropan-1-one?

The canonical SMILES for 3-(2-fluoro-5-methylphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-1-pyrrolidin-1-ylpropan-1-one is Cc1ccc(Cn2cc(C(CC(=O)N3CCCC3)c3cc(C)ccc3F)c3ccccc32)cc1.

What is the InChIKey of 3-(2-fluoro-5-methylphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-1-pyrrolidin-1-ylpropan-1-one?

The InChIKey is BRZBHWDGLZHAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN2O/c1-21-9-12-23(13-10-21)19-33-20-27(24-7-3-4-8-29(24)33)25(18-30(34)32-15-5-6-16-32)26-17-22(2)11-14-28(26)31/h3-4,7-14,17,20,25H,5-6,15-16,18-19H2,1-2H3.

What are the key properties of 3-(2-fluoro-5-methylphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-1-pyrrolidin-1-ylpropan-1-one?

3-(2-fluoro-5-methylphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 454.59 g/mol, XLogP of 6.59, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-fluoro-5-methylphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 91634984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).