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

C30H39N3O4 — CID 5000814

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

N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclobutanecarboxamide (PubChem CID 5000814) has the molecular formula C30H39N3O4 and a molecular weight of 505.66 g/mol. Its IUPAC name is N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclobutanecarboxamide.

Molecular Properties

• Compound Name: N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclobutanecarboxamide
• PubChem CID: 5000814
• Molecular Formula: C30H39N3O4
• Molecular Weight: 505.66 g/mol
• Exact Mass: 505.29
• IUPAC Name: N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclobutanecarboxamide
• SMILES: CCOc1ccc(CN(CCc2c[nH]c3ccccc23)C(=O)CN(CCCOC)C(=O)C2CCC2)cc1
• InChI: InChI=1S/C30H39N3O4/c1-3-37-26-14-12-23(13-15-26)21-32(18-16-25-20-31-28-11-5-4-10-27(25)28)29(34)22-33(17-7-19-36-2)30(35)24-8-6-9-24/h4-5,10-15,20,24,31H,3,6-9,16-19,21-22H2,1-2H3
• InChIKey: PKWUUYJNVQGTPN-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 74.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.66
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclobutanecarboxamide?

The IUPAC name of N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclobutanecarboxamide (CID 5000814) is N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclobutanecarboxamide.

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

The canonical SMILES for N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclobutanecarboxamide is CCOc1ccc(CN(CCc2c[nH]c3ccccc23)C(=O)CN(CCCOC)C(=O)C2CCC2)cc1.

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

The InChIKey is PKWUUYJNVQGTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O4/c1-3-37-26-14-12-23(13-15-26)21-32(18-16-25-20-31-28-11-5-4-10-27(25)28)29(34)22-33(17-7-19-36-2)30(35)24-8-6-9-24/h4-5,10-15,20,24,31H,3,6-9,16-19,21-22H2,1-2H3.

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

N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclobutanecarboxamide has a molecular weight of 505.66 g/mol, XLogP of 4.80, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclobutanecarboxamide is sourced from PubChem (CID 5000814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).