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

C33H35ClN4O6 — CID 163008993

About 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[2-(4-chloroindol-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-(4-chloroindol-1-yl)ethyl]acetamide (PubChem CID 163008993) has the molecular formula C33H35ClN4O6 and a molecular weight of 619.12 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-(4-chloroindol-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-(4-chloroindol-1-yl)ethyl]acetamide
• PubChem CID: 163008993
• Molecular Formula: C33H35ClN4O6
• Molecular Weight: 619.12 g/mol
• Exact Mass: 618.22
• IUPAC Name: 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[2-(4-chloroindol-1-yl)ethyl]acetamide
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)NCCn3ccc4c(Cl)cccc43)c(=O)cc1C(NC(C)=O)CC2
• InChI: InChI=1S/C33H35ClN4O6/c1-19(39)37-25-10-8-20-16-29(42-2)32(43-3)33(44-4)31(20)21-9-11-26(28(40)17-23(21)25)36-18-30(41)35-13-15-38-14-12-22-24(34)6-5-7-27(22)38/h5-7,9,11-12,14,16-17,25H,8,10,13,15,18H2,1-4H3,(H,35,41)(H,36,40)(H,37,39)
• InChIKey: WRIFPNNYJLLXHP-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 119.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.12
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-(4-chloroindol-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-(4-chloroindol-1-yl)ethyl]acetamide (CID 163008993) is 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[2-(4-chloroindol-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-(4-chloroindol-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-(4-chloroindol-1-yl)ethyl]acetamide is COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)NCCn3ccc4c(Cl)cccc43)c(=O)cc1C(NC(C)=O)CC2.

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-(4-chloroindol-1-yl)ethyl]acetamide?

The InChIKey is WRIFPNNYJLLXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35ClN4O6/c1-19(39)37-25-10-8-20-16-29(42-2)32(43-3)33(44-4)31(20)21-9-11-26(28(40)17-23(21)25)36-18-30(41)35-13-15-38-14-12-22-24(34)6-5-7-27(22)38/h5-7,9,11-12,14,16-17,25H,8,10,13,15,18H2,1-4H3,(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-(4-chloroindol-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-(4-chloroindol-1-yl)ethyl]acetamide has a molecular weight of 619.12 g/mol, XLogP of 4.70, 10 rotatable bonds, 3 hydrogen bond donors, and 8 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-(4-chloroindol-1-yl)ethyl]acetamide is sourced from PubChem (CID 163008993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).