4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1-methylindol-6-yl)butanamide

C34H38N4O6 — CID 75492388

About 4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1-methylindol-6-yl)butanamide

4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1-methylindol-6-yl)butanamide (PubChem CID 75492388) has the molecular formula C34H38N4O6 and a molecular weight of 598.70 g/mol. Its IUPAC name is 4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1-methylindol-6-yl)butanamide.

Molecular Properties

• Compound Name: 4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1-methylindol-6-yl)butanamide
• PubChem CID: 75492388
• Molecular Formula: C34H38N4O6
• Molecular Weight: 598.70 g/mol
• Exact Mass: 598.28
• IUPAC Name: 4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1-methylindol-6-yl)butanamide
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)Nc3ccc4ccn(C)c4c3)c(=O)cc1[C@@H](NC(C)=O)CC2
• InChI: InChI=1S/C34H38N4O6/c1-20(39)36-26-12-9-22-17-30(42-3)33(43-4)34(44-5)32(22)24-11-13-27(29(40)19-25(24)26)35-15-6-7-31(41)37-23-10-8-21-14-16-38(2)28(21)18-23/h8,10-11,13-14,16-19,26H,6-7,9,12,15H2,1-5H3,(H,35,40)(H,36,39)(H,37,41)/t26-/m0/s1
• InChIKey: QXHADGNCYANRDI-SANMLTNESA-N
• XLogP: 5.19
• TPSA: 119.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.70
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1-methylindol-6-yl)butanamide?

The IUPAC name of 4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1-methylindol-6-yl)butanamide (CID 75492388) is 4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1-methylindol-6-yl)butanamide.

What is the SMILES notation for 4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1-methylindol-6-yl)butanamide?

The canonical SMILES for 4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1-methylindol-6-yl)butanamide is COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)Nc3ccc4ccn(C)c4c3)c(=O)cc1[C@@H](NC(C)=O)CC2.

What is the InChIKey of 4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1-methylindol-6-yl)butanamide?

The InChIKey is QXHADGNCYANRDI-SANMLTNESA-N. The full InChI is InChI=1S/C34H38N4O6/c1-20(39)36-26-12-9-22-17-30(42-3)33(43-4)34(44-5)32(22)24-11-13-27(29(40)19-25(24)26)35-15-6-7-31(41)37-23-10-8-21-14-16-38(2)28(21)18-23/h8,10-11,13-14,16-19,26H,6-7,9,12,15H2,1-5H3,(H,35,40)(H,36,39)(H,37,41)/t26-/m0/s1.

What are the key properties of 4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1-methylindol-6-yl)butanamide?

4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1-methylindol-6-yl)butanamide has a molecular weight of 598.70 g/mol, XLogP of 5.19, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1-methylindol-6-yl)butanamide is sourced from PubChem (CID 75492388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).