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

C32H44N4O3 — CID 134230336

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

1-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-(4-methyl-1,4-diazepan-1-yl)ethanone (PubChem CID 134230336) has the molecular formula C32H44N4O3 and a molecular weight of 532.73 g/mol. Its IUPAC name is 1-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-(4-methyl-1,4-diazepan-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-(4-methyl-1,4-diazepan-1-yl)ethanone
• PubChem CID: 134230336
• Molecular Formula: C32H44N4O3
• Molecular Weight: 532.73 g/mol
• Exact Mass: 532.34
• IUPAC Name: 1-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-(4-methyl-1,4-diazepan-1-yl)ethanone
• SMILES: COc1ccc(-c2[nH]c3ccc(C4CCN(C(=O)CN5CCCN(C)CC5)CC4)cc3c2C(C)C)cc1OC
• InChI: InChI=1S/C32H44N4O3/c1-22(2)31-26-19-24(7-9-27(26)33-32(31)25-8-10-28(38-4)29(20-25)39-5)23-11-15-36(16-12-23)30(37)21-35-14-6-13-34(3)17-18-35/h7-10,19-20,22-23,33H,6,11-18,21H2,1-5H3
• InChIKey: FSKVJUVDNNBUQM-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 61.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.73
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(4-methyl-1,4-diazepan-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-(4-methyl-1,4-diazepan-1-yl)ethanone (CID 134230336) is 1-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-(4-methyl-1,4-diazepan-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-(4-methyl-1,4-diazepan-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-(4-methyl-1,4-diazepan-1-yl)ethanone is COc1ccc(-c2[nH]c3ccc(C4CCN(C(=O)CN5CCCN(C)CC5)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-(4-methyl-1,4-diazepan-1-yl)ethanone?

The InChIKey is FSKVJUVDNNBUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N4O3/c1-22(2)31-26-19-24(7-9-27(26)33-32(31)25-8-10-28(38-4)29(20-25)39-5)23-11-15-36(16-12-23)30(37)21-35-14-6-13-34(3)17-18-35/h7-10,19-20,22-23,33H,6,11-18,21H2,1-5H3.

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

1-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-(4-methyl-1,4-diazepan-1-yl)ethanone has a molecular weight of 532.73 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 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-(4-methyl-1,4-diazepan-1-yl)ethanone is sourced from PubChem (CID 134230336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).