1-[2-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidine-1-carbonyl]pyrrolidin-1-yl]ethanone

C30H34F3N3O4 — CID 134230750

About 1-[2-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidine-1-carbonyl]pyrrolidin-1-yl]ethanone

1-[2-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidine-1-carbonyl]pyrrolidin-1-yl]ethanone (PubChem CID 134230750) has the molecular formula C30H34F3N3O4 and a molecular weight of 557.61 g/mol. Its IUPAC name is 1-[2-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidine-1-carbonyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[2-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidine-1-carbonyl]pyrrolidin-1-yl]ethanone
• PubChem CID: 134230750
• Molecular Formula: C30H34F3N3O4
• Molecular Weight: 557.61 g/mol
• Exact Mass: 557.25
• IUPAC Name: 1-[2-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidine-1-carbonyl]pyrrolidin-1-yl]ethanone
• SMILES: COc1ccc(-c2[nH]c3ccc(C4CCN(C(=O)C5CCCN5C(C)=O)CC4)cc3c2CC(F)(F)F)cc1OC
• InChI: InChI=1S/C30H34F3N3O4/c1-18(37)36-12-4-5-25(36)29(38)35-13-10-19(11-14-35)20-6-8-24-22(15-20)23(17-30(31,32)33)28(34-24)21-7-9-26(39-2)27(16-21)40-3/h6-9,15-16,19,25,34H,4-5,10-14,17H2,1-3H3
• InChIKey: BHEMIEXDMRFLDD-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 74.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.61
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidine-1-carbonyl]pyrrolidin-1-yl]ethanone?

The IUPAC name of 1-[2-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidine-1-carbonyl]pyrrolidin-1-yl]ethanone (CID 134230750) is 1-[2-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidine-1-carbonyl]pyrrolidin-1-yl]ethanone.

What is the SMILES notation for 1-[2-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidine-1-carbonyl]pyrrolidin-1-yl]ethanone?

The canonical SMILES for 1-[2-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidine-1-carbonyl]pyrrolidin-1-yl]ethanone is COc1ccc(-c2[nH]c3ccc(C4CCN(C(=O)C5CCCN5C(C)=O)CC4)cc3c2CC(F)(F)F)cc1OC.

What is the InChIKey of 1-[2-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidine-1-carbonyl]pyrrolidin-1-yl]ethanone?

The InChIKey is BHEMIEXDMRFLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N3O4/c1-18(37)36-12-4-5-25(36)29(38)35-13-10-19(11-14-35)20-6-8-24-22(15-20)23(17-30(31,32)33)28(34-24)21-7-9-26(39-2)27(16-21)40-3/h6-9,15-16,19,25,34H,4-5,10-14,17H2,1-3H3.

What are the key properties of 1-[2-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidine-1-carbonyl]pyrrolidin-1-yl]ethanone?

1-[2-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidine-1-carbonyl]pyrrolidin-1-yl]ethanone has a molecular weight of 557.61 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidine-1-carbonyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 134230750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).