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

C36H42N4O7 — CID 110210085

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

4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[1-(2-methoxyethyl)indol-4-yl]butanamide (PubChem CID 110210085) has the molecular formula C36H42N4O7 and a molecular weight of 642.75 g/mol. Its IUPAC name is 4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[1-(2-methoxyethyl)indol-4-yl]butanamide.

Molecular Properties

• Compound Name: 4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[1-(2-methoxyethyl)indol-4-yl]butanamide
• PubChem CID: 110210085
• Molecular Formula: C36H42N4O7
• Molecular Weight: 642.75 g/mol
• Exact Mass: 642.31
• IUPAC Name: 4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[1-(2-methoxyethyl)indol-4-yl]butanamide
• SMILES: COCCn1ccc2c(NC(=O)CCCNc3ccc4c(cc3=O)C(NC(C)=O)CCc3cc(OC)c(OC)c(OC)c3-4)cccc21
• InChI: InChI=1S/C36H42N4O7/c1-22(41)38-28-13-11-23-20-32(45-3)35(46-4)36(47-5)34(23)24-12-14-29(31(42)21-26(24)28)37-16-7-10-33(43)39-27-8-6-9-30-25(27)15-17-40(30)18-19-44-2/h6,8-9,12,14-15,17,20-21,28H,7,10-11,13,16,18-19H2,1-5H3,(H,37,42)(H,38,41)(H,39,43)
• InChIKey: KDFCJLQGNYPEDS-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 129.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.75
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[1-(2-methoxyethyl)indol-4-yl]butanamide (CID 110210085) is 4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[1-(2-methoxyethyl)indol-4-yl]butanamide.

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

The canonical SMILES for 4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[1-(2-methoxyethyl)indol-4-yl]butanamide is COCCn1ccc2c(NC(=O)CCCNc3ccc4c(cc3=O)C(NC(C)=O)CCc3cc(OC)c(OC)c(OC)c3-4)cccc21.

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

The InChIKey is KDFCJLQGNYPEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N4O7/c1-22(41)38-28-13-11-23-20-32(45-3)35(46-4)36(47-5)34(23)24-12-14-29(31(42)21-26(24)28)37-16-7-10-33(43)39-27-8-6-9-30-25(27)15-17-40(30)18-19-44-2/h6,8-9,12,14-15,17,20-21,28H,7,10-11,13,16,18-19H2,1-5H3,(H,37,42)(H,38,41)(H,39,43).

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

4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[1-(2-methoxyethyl)indol-4-yl]butanamide has a molecular weight of 642.75 g/mol, XLogP of 5.29, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[1-(2-methoxyethyl)indol-4-yl]butanamide is sourced from PubChem (CID 110210085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).