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

C33H36N4O6 — CID 75492230

IUPAC2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(2-indol-1-ylethyl)acetamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)NCCn3ccc4ccccc43)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIInChI=1S/C33H36N4O6/c1-20(38)36-25-11-9-22-17-29(41-2)32(42-3)33(43-4)31(22)23-10-12-26(28(39)18-24(23)25)35-19-30(40)34-14-16-37-15-13-21-7-5-6-8-27(21)37/h5-8,10,12-13,15,17-18,25H,9,11,14,16,19H2,1-4H3,(H,34,40)(H,35,39)(H,36,38)/t25-/m0/s1
InChIKeyZMYWDFJQBWNAQU-VWLOTQADSA-N
MW584.67 g/mol
LogP4.05
Rot. Bonds10

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

2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(2-indol-1-ylethyl)acetamide (PubChem CID 75492230) has the molecular formula C33H36N4O6 and a molecular weight of 584.67 g/mol. Its IUPAC name is 2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(2-indol-1-ylethyl)acetamide.

Molecular Properties

Compound Name2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(2-indol-1-ylethyl)acetamide
PubChem CID75492230
Molecular FormulaC33H36N4O6
Molecular Weight584.67 g/mol
Exact Mass584.26
IUPAC Name2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(2-indol-1-ylethyl)acetamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)NCCn3ccc4ccccc43)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIInChI=1S/C33H36N4O6/c1-20(38)36-25-11-9-22-17-29(41-2)32(42-3)33(43-4)31(22)23-10-12-26(28(39)18-24(23)25)35-19-30(40)34-14-16-37-15-13-21-7-5-6-8-27(21)37/h5-8,10,12-13,15,17-18,25H,9,11,14,16,19H2,1-4H3,(H,34,40)(H,35,39)(H,36,38)/t25-/m0/s1
InChIKeyZMYWDFJQBWNAQU-VWLOTQADSA-N
XLogP4.05
TPSA119.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.67
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(2-indol-1-ylethyl)acetamide with MolForge

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Related Compounds

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
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
(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(2-indol-1-ylethyl)-3-methylbutanamide
CID 75491787
2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(3,3-diphenylpropyl)acetamide
CID 124864100
2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(2-methoxyphenoxy)ethyl]acetamide
CID 75492601
2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(2-phenylsulfanylethyl)acetamide
CID 75492106
2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(2-pyridin-2-ylethyl)acetamide
CID 163089503
2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(2-methoxyphenyl)acetamide
CID 163003801
2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(furan-2-yl)ethyl]acetamide
CID 75491130
2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-propan-2-ylacetamide
CID 162892834
2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[(1R)-1-phenylethyl]acetamide
CID 124862325
N-[10-(2-fluoroethylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 23277207

Frequently Asked Questions

What is the IUPAC name of 2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(2-indol-1-ylethyl)acetamide?
The IUPAC name of 2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(2-indol-1-ylethyl)acetamide (CID 75492230) is 2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(2-indol-1-ylethyl)acetamide.
What is the SMILES notation for 2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(2-indol-1-ylethyl)acetamide?
The canonical SMILES for 2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(2-indol-1-ylethyl)acetamide is COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)NCCn3ccc4ccccc43)c(=O)cc1[C@@H](NC(C)=O)CC2.
What is the InChIKey of 2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(2-indol-1-ylethyl)acetamide?
The InChIKey is ZMYWDFJQBWNAQU-VWLOTQADSA-N. The full InChI is InChI=1S/C33H36N4O6/c1-20(38)36-25-11-9-22-17-29(41-2)32(42-3)33(43-4)31(22)23-10-12-26(28(39)18-24(23)25)35-19-30(40)34-14-16-37-15-13-21-7-5-6-8-27(21)37/h5-8,10,12-13,15,17-18,25H,9,11,14,16,19H2,1-4H3,(H,34,40)(H,35,39)(H,36,38)/t25-/m0/s1.
What are the key properties of 2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(2-indol-1-ylethyl)acetamide?
2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(2-indol-1-ylethyl)acetamide has a molecular weight of 584.67 g/mol, XLogP of 4.05, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(2-indol-1-ylethyl)acetamide is sourced from PubChem (CID 75492230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).