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

C31H42FN3O4 — CID 134230510

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

1-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]ethanone (PubChem CID 134230510) has the molecular formula C31H42FN3O4 and a molecular weight of 539.69 g/mol. Its IUPAC name is 1-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]ethanone.

Molecular Properties

• Compound Name: 1-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]ethanone
• PubChem CID: 134230510
• Molecular Formula: C31H42FN3O4
• Molecular Weight: 539.69 g/mol
• Exact Mass: 539.32
• IUPAC Name: 1-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]ethanone
• SMILES: COc1ccc(-c2[nH]c3ccc(C4CCN(C(=O)CNC[C@@H](F)C(C)(C)O)CC4)cc3c2C(C)C)cc1OC
• InChI: InChI=1S/C31H42FN3O4/c1-19(2)29-23-15-21(7-9-24(23)34-30(29)22-8-10-25(38-5)26(16-22)39-6)20-11-13-35(14-12-20)28(36)18-33-17-27(32)31(3,4)37/h7-10,15-16,19-20,27,33-34,37H,11-14,17-18H2,1-6H3/t27-/m1/s1
• InChIKey: HPWNBEHFDIETQB-HHHXNRCGSA-N
• XLogP: 5.38
• TPSA: 86.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.69
LogP ≤ 5	5.38
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-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]ethanone?

The IUPAC name of 1-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]ethanone (CID 134230510) is 1-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]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-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]ethanone?

The canonical SMILES for 1-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]ethanone is COc1ccc(-c2[nH]c3ccc(C4CCN(C(=O)CNC[C@@H](F)C(C)(C)O)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-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]ethanone?

The InChIKey is HPWNBEHFDIETQB-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H42FN3O4/c1-19(2)29-23-15-21(7-9-24(23)34-30(29)22-8-10-25(38-5)26(16-22)39-6)20-11-13-35(14-12-20)28(36)18-33-17-27(32)31(3,4)37/h7-10,15-16,19-20,27,33-34,37H,11-14,17-18H2,1-6H3/t27-/m1/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-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]ethanone?

1-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]ethanone has a molecular weight of 539.69 g/mol, XLogP of 5.38, 10 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-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]ethanone is sourced from PubChem (CID 134230510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).