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

C30H38FN3O3 — CID 3593629

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

N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclohexanecarboxamide (PubChem CID 3593629) has the molecular formula C30H38FN3O3 and a molecular weight of 507.65 g/mol. Its IUPAC name is N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclohexanecarboxamide
• PubChem CID: 3593629
• Molecular Formula: C30H38FN3O3
• Molecular Weight: 507.65 g/mol
• Exact Mass: 507.29
• IUPAC Name: N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclohexanecarboxamide
• SMILES: COCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(F)cc1)C(=O)C1CCCCC1
• InChI: InChI=1S/C30H38FN3O3/c1-37-19-7-17-34(30(36)24-8-3-2-4-9-24)22-29(35)33(21-23-12-14-26(31)15-13-23)18-16-25-20-32-28-11-6-5-10-27(25)28/h5-6,10-15,20,24,32H,2-4,7-9,16-19,21-22H2,1H3
• InChIKey: XJEJIAQPTTWYHT-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 65.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.65
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
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 N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclohexanecarboxamide?

The IUPAC name of N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclohexanecarboxamide (CID 3593629) is N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclohexanecarboxamide.

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

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

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

The InChIKey is XJEJIAQPTTWYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38FN3O3/c1-37-19-7-17-34(30(36)24-8-3-2-4-9-24)22-29(35)33(21-23-12-14-26(31)15-13-23)18-16-25-20-32-28-11-6-5-10-27(25)28/h5-6,10-15,20,24,32H,2-4,7-9,16-19,21-22H2,1H3.

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

N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclohexanecarboxamide has a molecular weight of 507.65 g/mol, XLogP of 5.32, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclohexanecarboxamide is sourced from PubChem (CID 3593629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).