N-cyclopropyl-N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]hexanamide

C30H39N3O3 — CID 5237679

About N-cyclopropyl-N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]hexanamide

N-cyclopropyl-N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]hexanamide (PubChem CID 5237679) has the molecular formula C30H39N3O3 and a molecular weight of 489.66 g/mol. Its IUPAC name is N-cyclopropyl-N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]hexanamide.

Molecular Properties

• Compound Name: N-cyclopropyl-N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]hexanamide
• PubChem CID: 5237679
• Molecular Formula: C30H39N3O3
• Molecular Weight: 489.66 g/mol
• Exact Mass: 489.30
• IUPAC Name: N-cyclopropyl-N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]hexanamide
• SMILES: CCCCCC(=O)N(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(OCC)cc1)C1CC1
• InChI: InChI=1S/C30H39N3O3/c1-3-5-6-11-29(34)33(25-14-15-25)22-30(35)32(21-23-12-16-26(17-13-23)36-4-2)19-18-24-20-31-28-10-8-7-9-27(24)28/h7-10,12-13,16-17,20,25,31H,3-6,11,14-15,18-19,21-22H2,1-2H3
• InChIKey: FZAGFCNXMROWOM-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 65.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.66
LogP ≤ 5	5.71
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-cyclopropyl-N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]hexanamide?

The IUPAC name of N-cyclopropyl-N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]hexanamide (CID 5237679) is N-cyclopropyl-N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]hexanamide.

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

The canonical SMILES for N-cyclopropyl-N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]hexanamide is CCCCCC(=O)N(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(OCC)cc1)C1CC1.

What is the InChIKey of N-cyclopropyl-N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]hexanamide?

The InChIKey is FZAGFCNXMROWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O3/c1-3-5-6-11-29(34)33(25-14-15-25)22-30(35)32(21-23-12-16-26(17-13-23)36-4-2)19-18-24-20-31-28-10-8-7-9-27(24)28/h7-10,12-13,16-17,20,25,31H,3-6,11,14-15,18-19,21-22H2,1-2H3.

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

N-cyclopropyl-N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]hexanamide has a molecular weight of 489.66 g/mol, XLogP of 5.71, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]hexanamide is sourced from PubChem (CID 5237679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).