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

C33H47N3O3 — CID 42772477

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

N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propan-2-ylnonanamide (PubChem CID 42772477) has the molecular formula C33H47N3O3 and a molecular weight of 533.76 g/mol. Its IUPAC name is N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propan-2-ylnonanamide.

Molecular Properties

• Compound Name: N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propan-2-ylnonanamide
• PubChem CID: 42772477
• Molecular Formula: C33H47N3O3
• Molecular Weight: 533.76 g/mol
• Exact Mass: 533.36
• IUPAC Name: N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propan-2-ylnonanamide
• SMILES: CCCCCCCCC(=O)N(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(OCC)cc1)C(C)C
• InChI: InChI=1S/C33H47N3O3/c1-5-7-8-9-10-11-16-32(37)36(26(3)4)25-33(38)35(24-27-17-19-29(20-18-27)39-6-2)22-21-28-23-34-31-15-13-12-14-30(28)31/h12-15,17-20,23,26,34H,5-11,16,21-22,24-25H2,1-4H3
• InChIKey: CSGDEAPFOBHDRX-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 65.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.76
LogP ≤ 5	7.13
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-ylnonanamide?

The IUPAC name of N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propan-2-ylnonanamide (CID 42772477) is N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propan-2-ylnonanamide.

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

The canonical SMILES for N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propan-2-ylnonanamide is CCCCCCCCC(=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-ylnonanamide?

The InChIKey is CSGDEAPFOBHDRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N3O3/c1-5-7-8-9-10-11-16-32(37)36(26(3)4)25-33(38)35(24-27-17-19-29(20-18-27)39-6-2)22-21-28-23-34-31-15-13-12-14-30(28)31/h12-15,17-20,23,26,34H,5-11,16,21-22,24-25H2,1-4H3.

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

N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propan-2-ylnonanamide has a molecular weight of 533.76 g/mol, XLogP of 7.13, 17 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-ylnonanamide is sourced from PubChem (CID 42772477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).