N-[1-[1-(5-fluoro-1H-indole-2-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N,3-dimethylbutanamide

C29H36FN3O3 — CID 45250740

About N-[1-[1-(5-fluoro-1H-indole-2-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N,3-dimethylbutanamide

N-[1-[1-(5-fluoro-1H-indole-2-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N,3-dimethylbutanamide (PubChem CID 45250740) has the molecular formula C29H36FN3O3 and a molecular weight of 493.62 g/mol. Its IUPAC name is N-[1-[1-(5-fluoro-1H-indole-2-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N,3-dimethylbutanamide.

Molecular Properties

• Compound Name: N-[1-[1-(5-fluoro-1H-indole-2-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N,3-dimethylbutanamide
• PubChem CID: 45250740
• Molecular Formula: C29H36FN3O3
• Molecular Weight: 493.62 g/mol
• Exact Mass: 493.27
• IUPAC Name: N-[1-[1-(5-fluoro-1H-indole-2-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N,3-dimethylbutanamide
• SMILES: COc1cccc(CC(C2CCN(C(=O)c3cc4cc(F)ccc4[nH]3)CC2)N(C)C(=O)CC(C)C)c1
• InChI: InChI=1S/C29H36FN3O3/c1-19(2)14-28(34)32(3)27(16-20-6-5-7-24(15-20)36-4)21-10-12-33(13-11-21)29(35)26-18-22-17-23(30)8-9-25(22)31-26/h5-9,15,17-19,21,27,31H,10-14,16H2,1-4H3
• InChIKey: HDGYIVXFLYDUSP-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 65.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.62
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(5-fluoro-1H-indole-2-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N,3-dimethylbutanamide?

The IUPAC name of N-[1-[1-(5-fluoro-1H-indole-2-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N,3-dimethylbutanamide (CID 45250740) is N-[1-[1-(5-fluoro-1H-indole-2-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N,3-dimethylbutanamide.

What is the SMILES notation for N-[1-[1-(5-fluoro-1H-indole-2-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N,3-dimethylbutanamide?

The canonical SMILES for N-[1-[1-(5-fluoro-1H-indole-2-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N,3-dimethylbutanamide is COc1cccc(CC(C2CCN(C(=O)c3cc4cc(F)ccc4[nH]3)CC2)N(C)C(=O)CC(C)C)c1.

What is the InChIKey of N-[1-[1-(5-fluoro-1H-indole-2-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N,3-dimethylbutanamide?

The InChIKey is HDGYIVXFLYDUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN3O3/c1-19(2)14-28(34)32(3)27(16-20-6-5-7-24(15-20)36-4)21-10-12-33(13-11-21)29(35)26-18-22-17-23(30)8-9-25(22)31-26/h5-9,15,17-19,21,27,31H,10-14,16H2,1-4H3.

What are the key properties of N-[1-[1-(5-fluoro-1H-indole-2-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N,3-dimethylbutanamide?

N-[1-[1-(5-fluoro-1H-indole-2-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N,3-dimethylbutanamide has a molecular weight of 493.62 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[1-(5-fluoro-1H-indole-2-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N,3-dimethylbutanamide is sourced from PubChem (CID 45250740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).