(3S)-3-(7-ethyl-1H-indol-3-yl)-3-(3-methoxyphenyl)-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]propanamide

C29H39N3O2 — CID 129423231

About (3S)-3-(7-ethyl-1H-indol-3-yl)-3-(3-methoxyphenyl)-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]propanamide

(3S)-3-(7-ethyl-1H-indol-3-yl)-3-(3-methoxyphenyl)-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]propanamide (PubChem CID 129423231) has the molecular formula C29H39N3O2 and a molecular weight of 461.65 g/mol. Its IUPAC name is (3S)-3-(7-ethyl-1H-indol-3-yl)-3-(3-methoxyphenyl)-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]propanamide.

Molecular Properties

• Compound Name: (3S)-3-(7-ethyl-1H-indol-3-yl)-3-(3-methoxyphenyl)-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]propanamide
• PubChem CID: 129423231
• Molecular Formula: C29H39N3O2
• Molecular Weight: 461.65 g/mol
• Exact Mass: 461.30
• IUPAC Name: (3S)-3-(7-ethyl-1H-indol-3-yl)-3-(3-methoxyphenyl)-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]propanamide
• SMILES: CCc1cccc2c([C@@H](CC(=O)NCCCN3CCCC[C@H]3C)c3cccc(OC)c3)c[nH]c12
• InChI: InChI=1S/C29H39N3O2/c1-4-22-11-8-14-25-27(20-31-29(22)25)26(23-12-7-13-24(18-23)34-3)19-28(33)30-15-9-17-32-16-6-5-10-21(32)2/h7-8,11-14,18,20-21,26,31H,4-6,9-10,15-17,19H2,1-3H3,(H,30,33)/t21-,26+/m1/s1
• InChIKey: STMRDAIUTZRKPM-RLWLMLJZSA-N
• XLogP: 5.64
• TPSA: 57.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.65
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(7-ethyl-1H-indol-3-yl)-3-(3-methoxyphenyl)-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]propanamide?

The IUPAC name of (3S)-3-(7-ethyl-1H-indol-3-yl)-3-(3-methoxyphenyl)-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]propanamide (CID 129423231) is (3S)-3-(7-ethyl-1H-indol-3-yl)-3-(3-methoxyphenyl)-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]propanamide.

What is the SMILES notation for (3S)-3-(7-ethyl-1H-indol-3-yl)-3-(3-methoxyphenyl)-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]propanamide?

The canonical SMILES for (3S)-3-(7-ethyl-1H-indol-3-yl)-3-(3-methoxyphenyl)-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]propanamide is CCc1cccc2c([C@@H](CC(=O)NCCCN3CCCC[C@H]3C)c3cccc(OC)c3)c[nH]c12.

What is the InChIKey of (3S)-3-(7-ethyl-1H-indol-3-yl)-3-(3-methoxyphenyl)-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]propanamide?

The InChIKey is STMRDAIUTZRKPM-RLWLMLJZSA-N. The full InChI is InChI=1S/C29H39N3O2/c1-4-22-11-8-14-25-27(20-31-29(22)25)26(23-12-7-13-24(18-23)34-3)19-28(33)30-15-9-17-32-16-6-5-10-21(32)2/h7-8,11-14,18,20-21,26,31H,4-6,9-10,15-17,19H2,1-3H3,(H,30,33)/t21-,26+/m1/s1.

What are the key properties of (3S)-3-(7-ethyl-1H-indol-3-yl)-3-(3-methoxyphenyl)-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]propanamide?

(3S)-3-(7-ethyl-1H-indol-3-yl)-3-(3-methoxyphenyl)-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]propanamide has a molecular weight of 461.65 g/mol, XLogP of 5.64, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(7-ethyl-1H-indol-3-yl)-3-(3-methoxyphenyl)-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]propanamide is sourced from PubChem (CID 129423231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).