2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[2-(5-methoxyindol-1-yl)ethyl]acetamide

C34H38N4O7 — CID 110210141

About 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[2-(5-methoxyindol-1-yl)ethyl]acetamide

2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[2-(5-methoxyindol-1-yl)ethyl]acetamide (PubChem CID 110210141) has the molecular formula C34H38N4O7 and a molecular weight of 614.70 g/mol. Its IUPAC name is 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[2-(5-methoxyindol-1-yl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[2-(5-methoxyindol-1-yl)ethyl]acetamide
• PubChem CID: 110210141
• Molecular Formula: C34H38N4O7
• Molecular Weight: 614.70 g/mol
• Exact Mass: 614.27
• IUPAC Name: 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[2-(5-methoxyindol-1-yl)ethyl]acetamide
• SMILES: COc1ccc2c(ccn2CCNC(=O)CNc2ccc3c(cc2=O)C(NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)c1
• InChI: InChI=1S/C34H38N4O7/c1-20(39)37-26-9-6-22-17-30(43-3)33(44-4)34(45-5)32(22)24-8-10-27(29(40)18-25(24)26)36-19-31(41)35-13-15-38-14-12-21-16-23(42-2)7-11-28(21)38/h7-8,10-12,14,16-18,26H,6,9,13,15,19H2,1-5H3,(H,35,41)(H,36,40)(H,37,39)
• InChIKey: NJOJBIRUCKAANN-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 129.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.70
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[2-(5-methoxyindol-1-yl)ethyl]acetamide (CID 110210141) is 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[2-(5-methoxyindol-1-yl)ethyl]acetamide.

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

The canonical SMILES for 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[2-(5-methoxyindol-1-yl)ethyl]acetamide is COc1ccc2c(ccn2CCNC(=O)CNc2ccc3c(cc2=O)C(NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)c1.

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

The InChIKey is NJOJBIRUCKAANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N4O7/c1-20(39)37-26-9-6-22-17-30(43-3)33(44-4)34(45-5)32(22)24-8-10-27(29(40)18-25(24)26)36-19-31(41)35-13-15-38-14-12-21-16-23(42-2)7-11-28(21)38/h7-8,10-12,14,16-18,26H,6,9,13,15,19H2,1-5H3,(H,35,41)(H,36,40)(H,37,39).

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

2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[2-(5-methoxyindol-1-yl)ethyl]acetamide has a molecular weight of 614.70 g/mol, XLogP of 4.05, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[2-(5-methoxyindol-1-yl)ethyl]acetamide is sourced from PubChem (CID 110210141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).