N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)cyclohexanecarboxamide

C30H39N3O3 — CID 4601556

About N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)cyclohexanecarboxamide

N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)cyclohexanecarboxamide (PubChem CID 4601556) has the molecular formula C30H39N3O3 and a molecular weight of 489.66 g/mol. Its IUPAC name is N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)cyclohexanecarboxamide
• PubChem CID: 4601556
• Molecular Formula: C30H39N3O3
• Molecular Weight: 489.66 g/mol
• Exact Mass: 489.30
• IUPAC Name: N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)cyclohexanecarboxamide
• SMILES: COCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C)cc1)C(=O)C1CCCCC1
• InChI: InChI=1S/C30H39N3O3/c1-23-12-14-24(15-13-23)21-32(17-16-26-20-31-28-11-7-6-10-27(26)28)29(34)22-33(18-19-36-2)30(35)25-8-4-3-5-9-25/h6-7,10-15,20,25,31H,3-5,8-9,16-19,21-22H2,1-2H3
• InChIKey: VHFPINSDKCXWBZ-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 65.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.66
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)cyclohexanecarboxamide?

The IUPAC name of N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)cyclohexanecarboxamide (CID 4601556) is N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)cyclohexanecarboxamide.

What is the SMILES notation for N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)cyclohexanecarboxamide?

The canonical SMILES for N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)cyclohexanecarboxamide is COCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C)cc1)C(=O)C1CCCCC1.

What is the InChIKey of N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)cyclohexanecarboxamide?

The InChIKey is VHFPINSDKCXWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O3/c1-23-12-14-24(15-13-23)21-32(17-16-26-20-31-28-11-7-6-10-27(26)28)29(34)22-33(18-19-36-2)30(35)25-8-4-3-5-9-25/h6-7,10-15,20,25,31H,3-5,8-9,16-19,21-22H2,1-2H3.

What are the key properties of N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)cyclohexanecarboxamide?

N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)cyclohexanecarboxamide has a molecular weight of 489.66 g/mol, XLogP of 5.10, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)cyclohexanecarboxamide is sourced from PubChem (CID 4601556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).