(3S)-3-(1H-indol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one

C29H28F3N3O2 — CID 93122152

About (3S)-3-(1H-indol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one

(3S)-3-(1H-indol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 93122152) has the molecular formula C29H28F3N3O2 and a molecular weight of 507.56 g/mol. Its IUPAC name is (3S)-3-(1H-indol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

• Compound Name: (3S)-3-(1H-indol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one
• PubChem CID: 93122152
• Molecular Formula: C29H28F3N3O2
• Molecular Weight: 507.56 g/mol
• Exact Mass: 507.21
• IUPAC Name: (3S)-3-(1H-indol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one
• SMILES: COc1ccccc1N1CCN(C(=O)C[C@@H](c2cccc(C(F)(F)F)c2)c2c[nH]c3ccccc23)CC1
• InChI: InChI=1S/C29H28F3N3O2/c1-37-27-12-5-4-11-26(27)34-13-15-35(16-14-34)28(36)18-23(20-7-6-8-21(17-20)29(30,31)32)24-19-33-25-10-3-2-9-22(24)25/h2-12,17,19,23,33H,13-16,18H2,1H3/t23-/m0/s1
• InChIKey: MXEOZUDOVGZUCM-QHCPKHFHSA-N
• XLogP: 6.07
• TPSA: 48.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.56
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1H-indol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one?

The IUPAC name of (3S)-3-(1H-indol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one (CID 93122152) is (3S)-3-(1H-indol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one.

What is the SMILES notation for (3S)-3-(1H-indol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one?

The canonical SMILES for (3S)-3-(1H-indol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one is COc1ccccc1N1CCN(C(=O)C[C@@H](c2cccc(C(F)(F)F)c2)c2c[nH]c3ccccc23)CC1.

What is the InChIKey of (3S)-3-(1H-indol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one?

The InChIKey is MXEOZUDOVGZUCM-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H28F3N3O2/c1-37-27-12-5-4-11-26(27)34-13-15-35(16-14-34)28(36)18-23(20-7-6-8-21(17-20)29(30,31)32)24-19-33-25-10-3-2-9-22(24)25/h2-12,17,19,23,33H,13-16,18H2,1H3/t23-/m0/s1.

What are the key properties of (3S)-3-(1H-indol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one?

(3S)-3-(1H-indol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 507.56 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(1H-indol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 93122152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).