1-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]ethanone

C32H45N3O4 — CID 134230349

About 1-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]ethanone

1-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]ethanone (PubChem CID 134230349) has the molecular formula C32H45N3O4 and a molecular weight of 535.73 g/mol. Its IUPAC name is 1-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]ethanone.

Molecular Properties

• Compound Name: 1-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]ethanone
• PubChem CID: 134230349
• Molecular Formula: C32H45N3O4
• Molecular Weight: 535.73 g/mol
• Exact Mass: 535.34
• IUPAC Name: 1-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]ethanone
• SMILES: COc1ccc(-c2[nH]c3ccc(C4CCN(C(=O)CN[C@H](CO)CC(C)C)CC4)cc3c2C(C)C)cc1OC
• InChI: InChI=1S/C32H45N3O4/c1-20(2)15-25(19-36)33-18-30(37)35-13-11-22(12-14-35)23-7-9-27-26(16-23)31(21(3)4)32(34-27)24-8-10-28(38-5)29(17-24)39-6/h7-10,16-17,20-22,25,33-34,36H,11-15,18-19H2,1-6H3/t25-/m0/s1
• InChIKey: LQJQHLCZLBVIHB-VWLOTQADSA-N
• XLogP: 5.68
• TPSA: 86.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.73
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	3
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-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]ethanone?

The IUPAC name of 1-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]ethanone (CID 134230349) is 1-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]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-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]ethanone?

The canonical SMILES for 1-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]ethanone is COc1ccc(-c2[nH]c3ccc(C4CCN(C(=O)CN[C@H](CO)CC(C)C)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-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]ethanone?

The InChIKey is LQJQHLCZLBVIHB-VWLOTQADSA-N. The full InChI is InChI=1S/C32H45N3O4/c1-20(2)15-25(19-36)33-18-30(37)35-13-11-22(12-14-35)23-7-9-27-26(16-23)31(21(3)4)32(34-27)24-8-10-28(38-5)29(17-24)39-6/h7-10,16-17,20-22,25,33-34,36H,11-15,18-19H2,1-6H3/t25-/m0/s1.

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

1-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]ethanone has a molecular weight of 535.73 g/mol, XLogP of 5.68, 11 rotatable bonds, 3 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-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]ethanone is sourced from PubChem (CID 134230349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).