(2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-N-[2-(1,2,3,4-tetrahydroquinolin-2-yl)ethyl]nonanamide

C32H42N4O4 — CID 91580063

About (2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-N-[2-(1,2,3,4-tetrahydroquinolin-2-yl)ethyl]nonanamide

(2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-N-[2-(1,2,3,4-tetrahydroquinolin-2-yl)ethyl]nonanamide (PubChem CID 91580063) has the molecular formula C32H42N4O4 and a molecular weight of 546.71 g/mol. Its IUPAC name is (2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-N-[2-(1,2,3,4-tetrahydroquinolin-2-yl)ethyl]nonanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-N-[2-(1,2,3,4-tetrahydroquinolin-2-yl)ethyl]nonanamide
• PubChem CID: 91580063
• Molecular Formula: C32H42N4O4
• Molecular Weight: 546.71 g/mol
• Exact Mass: 546.32
• IUPAC Name: (2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-N-[2-(1,2,3,4-tetrahydroquinolin-2-yl)ethyl]nonanamide
• SMILES: COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(C)=O)C(=O)NCCC3CCc4ccccc4N3)c2c1
• InChI: InChI=1S/C32H42N4O4/c1-21(37)9-5-4-6-12-30(32(39)33-18-17-24-14-13-23-10-7-8-11-28(23)35-24)36-31(38)20-26-22(2)34-29-16-15-25(40-3)19-27(26)29/h7-8,10-11,15-16,19,24,30,34-35H,4-6,9,12-14,17-18,20H2,1-3H3,(H,33,39)(H,36,38)/t24?,30-/m0/s1
• InChIKey: NEPDYXCKTCHUJU-FZNWDQQTSA-N
• XLogP: 4.98
• TPSA: 112.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.71
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-N-[2-(1,2,3,4-tetrahydroquinolin-2-yl)ethyl]nonanamide?

The IUPAC name of (2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-N-[2-(1,2,3,4-tetrahydroquinolin-2-yl)ethyl]nonanamide (CID 91580063) is (2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-N-[2-(1,2,3,4-tetrahydroquinolin-2-yl)ethyl]nonanamide.

What is the SMILES notation for (2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-N-[2-(1,2,3,4-tetrahydroquinolin-2-yl)ethyl]nonanamide?

The canonical SMILES for (2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-N-[2-(1,2,3,4-tetrahydroquinolin-2-yl)ethyl]nonanamide is COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(C)=O)C(=O)NCCC3CCc4ccccc4N3)c2c1.

What is the InChIKey of (2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-N-[2-(1,2,3,4-tetrahydroquinolin-2-yl)ethyl]nonanamide?

The InChIKey is NEPDYXCKTCHUJU-FZNWDQQTSA-N. The full InChI is InChI=1S/C32H42N4O4/c1-21(37)9-5-4-6-12-30(32(39)33-18-17-24-14-13-23-10-7-8-11-28(23)35-24)36-31(38)20-26-22(2)34-29-16-15-25(40-3)19-27(26)29/h7-8,10-11,15-16,19,24,30,34-35H,4-6,9,12-14,17-18,20H2,1-3H3,(H,33,39)(H,36,38)/t24?,30-/m0/s1.

What are the key properties of (2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-N-[2-(1,2,3,4-tetrahydroquinolin-2-yl)ethyl]nonanamide?

(2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-N-[2-(1,2,3,4-tetrahydroquinolin-2-yl)ethyl]nonanamide has a molecular weight of 546.71 g/mol, XLogP of 4.98, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-N-[2-(1,2,3,4-tetrahydroquinolin-2-yl)ethyl]nonanamide is sourced from PubChem (CID 91580063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).