1-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-[3-(3-hydroxypyrrolidine-1-carbonyl)piperidin-1-yl]ethanone

C36H48N4O5 — CID 134230264

About 1-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-[3-(3-hydroxypyrrolidine-1-carbonyl)piperidin-1-yl]ethanone

1-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-[3-(3-hydroxypyrrolidine-1-carbonyl)piperidin-1-yl]ethanone (PubChem CID 134230264) has the molecular formula C36H48N4O5 and a molecular weight of 616.80 g/mol. Its IUPAC name is 1-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-[3-(3-hydroxypyrrolidine-1-carbonyl)piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-[3-(3-hydroxypyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
• PubChem CID: 134230264
• Molecular Formula: C36H48N4O5
• Molecular Weight: 616.80 g/mol
• Exact Mass: 616.36
• IUPAC Name: 1-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-[3-(3-hydroxypyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
• SMILES: COc1ccc(-c2[nH]c3ccc(C4CCN(C(=O)CN5CCCC(C(=O)N6CCC(O)C6)C5)CC4)cc3c2C(C)C)cc1OC
• InChI: InChI=1S/C36H48N4O5/c1-23(2)34-29-18-25(7-9-30(29)37-35(34)26-8-10-31(44-3)32(19-26)45-4)24-11-15-39(16-12-24)33(42)22-38-14-5-6-27(20-38)36(43)40-17-13-28(41)21-40/h7-10,18-19,23-24,27-28,37,41H,5-6,11-17,20-22H2,1-4H3
• InChIKey: BOUQRPPKFNKECS-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 98.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.80
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-[3-(3-hydroxypyrrolidine-1-carbonyl)piperidin-1-yl]ethanone (CID 134230264) is 1-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-[3-(3-hydroxypyrrolidine-1-carbonyl)piperidin-1-yl]ethanone.

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

The canonical SMILES for 1-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-[3-(3-hydroxypyrrolidine-1-carbonyl)piperidin-1-yl]ethanone is COc1ccc(-c2[nH]c3ccc(C4CCN(C(=O)CN5CCCC(C(=O)N6CCC(O)C6)C5)CC4)cc3c2C(C)C)cc1OC.

What is the InChIKey of 1-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-[3-(3-hydroxypyrrolidine-1-carbonyl)piperidin-1-yl]ethanone?

The InChIKey is BOUQRPPKFNKECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N4O5/c1-23(2)34-29-18-25(7-9-30(29)37-35(34)26-8-10-31(44-3)32(19-26)45-4)24-11-15-39(16-12-24)33(42)22-38-14-5-6-27(20-38)36(43)40-17-13-28(41)21-40/h7-10,18-19,23-24,27-28,37,41H,5-6,11-17,20-22H2,1-4H3.

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

1-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-[3-(3-hydroxypyrrolidine-1-carbonyl)piperidin-1-yl]ethanone has a molecular weight of 616.80 g/mol, XLogP of 4.99, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-[3-(3-hydroxypyrrolidine-1-carbonyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 134230264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).