4-[3-ethyl-2-(3-formyl-4-methoxyphenyl)-1H-indol-5-yl]-N-propan-2-ylpiperidine-1-carboxamide

C27H33N3O3 — CID 166754131

About 4-[3-ethyl-2-(3-formyl-4-methoxyphenyl)-1H-indol-5-yl]-N-propan-2-ylpiperidine-1-carboxamide

4-[3-ethyl-2-(3-formyl-4-methoxyphenyl)-1H-indol-5-yl]-N-propan-2-ylpiperidine-1-carboxamide (PubChem CID 166754131) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is 4-[3-ethyl-2-(3-formyl-4-methoxyphenyl)-1H-indol-5-yl]-N-propan-2-ylpiperidine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[3-ethyl-2-(3-formyl-4-methoxyphenyl)-1H-indol-5-yl]-N-propan-2-ylpiperidine-1-carboxamide
• PubChem CID: 166754131
• Molecular Formula: C27H33N3O3
• Molecular Weight: 447.58 g/mol
• Exact Mass: 447.25
• IUPAC Name: 4-[3-ethyl-2-(3-formyl-4-methoxyphenyl)-1H-indol-5-yl]-N-propan-2-ylpiperidine-1-carboxamide
• SMILES: CCc1c(-c2ccc(OC)c(C=O)c2)[nH]c2ccc(C3CCN(C(=O)NC(C)C)CC3)cc12
• InChI: InChI=1S/C27H33N3O3/c1-5-22-23-15-19(18-10-12-30(13-11-18)27(32)28-17(2)3)6-8-24(23)29-26(22)20-7-9-25(33-4)21(14-20)16-31/h6-9,14-18,29H,5,10-13H2,1-4H3,(H,28,32)
• InChIKey: UOGSUBNKQJVNAG-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 74.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.58
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-ethyl-2-(3-formyl-4-methoxyphenyl)-1H-indol-5-yl]-N-propan-2-ylpiperidine-1-carboxamide?

The IUPAC name of 4-[3-ethyl-2-(3-formyl-4-methoxyphenyl)-1H-indol-5-yl]-N-propan-2-ylpiperidine-1-carboxamide (CID 166754131) is 4-[3-ethyl-2-(3-formyl-4-methoxyphenyl)-1H-indol-5-yl]-N-propan-2-ylpiperidine-1-carboxamide.

What is the SMILES notation for 4-[3-ethyl-2-(3-formyl-4-methoxyphenyl)-1H-indol-5-yl]-N-propan-2-ylpiperidine-1-carboxamide?

The canonical SMILES for 4-[3-ethyl-2-(3-formyl-4-methoxyphenyl)-1H-indol-5-yl]-N-propan-2-ylpiperidine-1-carboxamide is CCc1c(-c2ccc(OC)c(C=O)c2)[nH]c2ccc(C3CCN(C(=O)NC(C)C)CC3)cc12.

What is the InChIKey of 4-[3-ethyl-2-(3-formyl-4-methoxyphenyl)-1H-indol-5-yl]-N-propan-2-ylpiperidine-1-carboxamide?

The InChIKey is UOGSUBNKQJVNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3/c1-5-22-23-15-19(18-10-12-30(13-11-18)27(32)28-17(2)3)6-8-24(23)29-26(22)20-7-9-25(33-4)21(14-20)16-31/h6-9,14-18,29H,5,10-13H2,1-4H3,(H,28,32).

What are the key properties of 4-[3-ethyl-2-(3-formyl-4-methoxyphenyl)-1H-indol-5-yl]-N-propan-2-ylpiperidine-1-carboxamide?

4-[3-ethyl-2-(3-formyl-4-methoxyphenyl)-1H-indol-5-yl]-N-propan-2-ylpiperidine-1-carboxamide has a molecular weight of 447.58 g/mol, XLogP of 5.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-ethyl-2-(3-formyl-4-methoxyphenyl)-1H-indol-5-yl]-N-propan-2-ylpiperidine-1-carboxamide is sourced from PubChem (CID 166754131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).