ethyl 5-[[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]carbamoyl]-1H-indole-2-carboxylate

C27H31N3O4 — CID 112846194

About ethyl 5-[[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]carbamoyl]-1H-indole-2-carboxylate

ethyl 5-[[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]carbamoyl]-1H-indole-2-carboxylate (PubChem CID 112846194) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is ethyl 5-[[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]carbamoyl]-1H-indole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]carbamoyl]-1H-indole-2-carboxylate
• PubChem CID: 112846194
• Molecular Formula: C27H31N3O4
• Molecular Weight: 461.56 g/mol
• Exact Mass: 461.23
• IUPAC Name: ethyl 5-[[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]carbamoyl]-1H-indole-2-carboxylate
• SMILES: CCOC(=O)c1cc2cc(C(=O)Nc3cc(C(=O)N4CC(C)CC(C)C4)ccc3C)ccc2[nH]1
• InChI: InChI=1S/C27H31N3O4/c1-5-34-27(33)24-13-21-11-19(8-9-22(21)28-24)25(31)29-23-12-20(7-6-18(23)4)26(32)30-14-16(2)10-17(3)15-30/h6-9,11-13,16-17,28H,5,10,14-15H2,1-4H3,(H,29,31)
• InChIKey: ZNHIKOMRSIHWSW-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 91.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.56
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]carbamoyl]-1H-indole-2-carboxylate?

The IUPAC name of ethyl 5-[[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]carbamoyl]-1H-indole-2-carboxylate (CID 112846194) is ethyl 5-[[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]carbamoyl]-1H-indole-2-carboxylate.

What is the SMILES notation for ethyl 5-[[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]carbamoyl]-1H-indole-2-carboxylate?

The canonical SMILES for ethyl 5-[[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]carbamoyl]-1H-indole-2-carboxylate is CCOC(=O)c1cc2cc(C(=O)Nc3cc(C(=O)N4CC(C)CC(C)C4)ccc3C)ccc2[nH]1.

What is the InChIKey of ethyl 5-[[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]carbamoyl]-1H-indole-2-carboxylate?

The InChIKey is ZNHIKOMRSIHWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-5-34-27(33)24-13-21-11-19(8-9-22(21)28-24)25(31)29-23-12-20(7-6-18(23)4)26(32)30-14-16(2)10-17(3)15-30/h6-9,11-13,16-17,28H,5,10,14-15H2,1-4H3,(H,29,31).

What are the key properties of ethyl 5-[[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]carbamoyl]-1H-indole-2-carboxylate?

ethyl 5-[[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]carbamoyl]-1H-indole-2-carboxylate has a molecular weight of 461.56 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]carbamoyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 112846194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).