(2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-ylmethyl)nonanamide

C33H43N3O4 — CID 69321542

About (2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-ylmethyl)nonanamide

(2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-ylmethyl)nonanamide (PubChem CID 69321542) has the molecular formula C33H43N3O4 and a molecular weight of 545.72 g/mol. Its IUPAC name is (2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-ylmethyl)nonanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-ylmethyl)nonanamide
• PubChem CID: 69321542
• Molecular Formula: C33H43N3O4
• Molecular Weight: 545.72 g/mol
• Exact Mass: 545.33
• IUPAC Name: (2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-ylmethyl)nonanamide
• SMILES: COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(C)=O)C(=O)NCC3CCCc4ccccc4C3)c2c1
• InChI: InChI=1S/C33H43N3O4/c1-22(37)10-5-4-6-15-31(33(39)34-21-24-11-9-14-25-12-7-8-13-26(25)18-24)36-32(38)20-28-23(2)35-30-17-16-27(40-3)19-29(28)30/h7-8,12-13,16-17,19,24,31,35H,4-6,9-11,14-15,18,20-21H2,1-3H3,(H,34,39)(H,36,38)/t24?,31-/m0/s1
• InChIKey: PGAXNMJVTYOLQA-KEASEGHRSA-N
• XLogP: 5.36
• TPSA: 100.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.72
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-ylmethyl)nonanamide?

The IUPAC name of (2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-ylmethyl)nonanamide (CID 69321542) is (2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-ylmethyl)nonanamide.

What is the SMILES notation for (2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-ylmethyl)nonanamide?

The canonical SMILES for (2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-ylmethyl)nonanamide is COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(C)=O)C(=O)NCC3CCCc4ccccc4C3)c2c1.

What is the InChIKey of (2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-ylmethyl)nonanamide?

The InChIKey is PGAXNMJVTYOLQA-KEASEGHRSA-N. The full InChI is InChI=1S/C33H43N3O4/c1-22(37)10-5-4-6-15-31(33(39)34-21-24-11-9-14-25-12-7-8-13-26(25)18-24)36-32(38)20-28-23(2)35-30-17-16-27(40-3)19-29(28)30/h7-8,12-13,16-17,19,24,31,35H,4-6,9-11,14-15,18,20-21H2,1-3H3,(H,34,39)(H,36,38)/t24?,31-/m0/s1.

What are the key properties of (2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-ylmethyl)nonanamide?

(2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-ylmethyl)nonanamide has a molecular weight of 545.72 g/mol, XLogP of 5.36, 13 rotatable bonds, 3 hydrogen bond donors, and 4 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-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-ylmethyl)nonanamide is sourced from PubChem (CID 69321542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).