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

C32H45N3O3 — CID 4055356

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

N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propan-2-yloctanamide (PubChem CID 4055356) has the molecular formula C32H45N3O3 and a molecular weight of 519.73 g/mol. Its IUPAC name is N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propan-2-yloctanamide.

Molecular Properties

• Compound Name: N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propan-2-yloctanamide
• PubChem CID: 4055356
• Molecular Formula: C32H45N3O3
• Molecular Weight: 519.73 g/mol
• Exact Mass: 519.35
• IUPAC Name: N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propan-2-yloctanamide
• SMILES: CCCCCCCC(=O)N(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(OCC)cc1)C(C)C
• InChI: InChI=1S/C32H45N3O3/c1-5-7-8-9-10-15-31(36)35(25(3)4)24-32(37)34(23-26-16-18-28(19-17-26)38-6-2)21-20-27-22-33-30-14-12-11-13-29(27)30/h11-14,16-19,22,25,33H,5-10,15,20-21,23-24H2,1-4H3
• InChIKey: QORANULMDTZROC-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 65.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.73
LogP ≤ 5	6.74
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-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propan-2-yloctanamide?

The IUPAC name of N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propan-2-yloctanamide (CID 4055356) is N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propan-2-yloctanamide.

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

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

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

The InChIKey is QORANULMDTZROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N3O3/c1-5-7-8-9-10-15-31(36)35(25(3)4)24-32(37)34(23-26-16-18-28(19-17-26)38-6-2)21-20-27-22-33-30-14-12-11-13-29(27)30/h11-14,16-19,22,25,33H,5-10,15,20-21,23-24H2,1-4H3.

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

N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propan-2-yloctanamide has a molecular weight of 519.73 g/mol, XLogP of 6.74, 16 rotatable bonds, 1 hydrogen bond donors, and 3 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-propan-2-yloctanamide is sourced from PubChem (CID 4055356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).