ethyl 3-acetamido-2-benzoyl-4,5-dimethoxyindole-1-carboxylate

C22H22N2O6 — CID 18368084

IUPACethyl 3-acetamido-2-benzoyl-4,5-dimethoxyindole-1-carboxylate
SMILESCCOC(=O)n1c(C(=O)c2ccccc2)c(NC(C)=O)c2c(OC)c(OC)ccc21
InChIInChI=1S/C22H22N2O6/c1-5-30-22(27)24-15-11-12-16(28-3)21(29-4)17(15)18(23-13(2)25)19(24)20(26)14-9-7-6-8-10-14/h6-12H,5H2,1-4H3,(H,23,25)
InChIKeyYJOGRBCXEWMYQA-UHFFFAOYSA-N
MW410.43 g/mol
LogP3.85
Rot. Bonds6

About ethyl 3-acetamido-2-benzoyl-4,5-dimethoxyindole-1-carboxylate

ethyl 3-acetamido-2-benzoyl-4,5-dimethoxyindole-1-carboxylate (PubChem CID 18368084) has the molecular formula C22H22N2O6 and a molecular weight of 410.43 g/mol. Its IUPAC name is ethyl 3-acetamido-2-benzoyl-4,5-dimethoxyindole-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-acetamido-2-benzoyl-4,5-dimethoxyindole-1-carboxylate
PubChem CID18368084
Molecular FormulaC22H22N2O6
Molecular Weight410.43 g/mol
Exact Mass410.15
IUPAC Nameethyl 3-acetamido-2-benzoyl-4,5-dimethoxyindole-1-carboxylate
SMILESCCOC(=O)n1c(C(=O)c2ccccc2)c(NC(C)=O)c2c(OC)c(OC)ccc21
InChIInChI=1S/C22H22N2O6/c1-5-30-22(27)24-15-11-12-16(28-3)21(29-4)17(15)18(23-13(2)25)19(24)20(26)14-9-7-6-8-10-14/h6-12H,5H2,1-4H3,(H,23,25)
InChIKeyYJOGRBCXEWMYQA-UHFFFAOYSA-N
XLogP3.85
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-amino-2-benzoylindole-1-carboxylate
CID 10638516
ethyl 2-benzoyl-3-[(2-bromoacetyl)amino]-5-chloroindole-1-carboxylate
CID 118140091
ethyl 3-amino-6-methyl-2-(3,4,5-trimethoxybenzoyl)indole-1-carboxylate
CID 24808168
N-(2-benzoyl-5,6-dimethoxy-1H-indol-3-yl)acetamide
CID 18367970
2-(3,4-dimethoxy-2-methylphenyl)sulfanyl-1-phenylethanone
CID 91880309
(2-benzoyl-3,4-dimethoxyphenyl)-phenylmethanone
CID 175021550
ethyl 3-oxo-3-(2,3,4-trimethoxyphenyl)propanoate
CID 21243225
ethyl 3-acetamido-5,6-dimethoxy-1-(2-oxopropyl)indole-2-carboxylate
CID 20885069
[2-(hydroxymethyl)-3,4-dimethoxyphenyl]-phenylmethanone
CID 58297973
2-(2-hydroxy-3,4-dimethoxyphenyl)sulfanyl-1-phenylethanone
CID 91880310
ethyl 3-(1-benzoyl-4-fluoro-5-methoxy-2-methylindol-3-yl)propanoate
CID 143225836
2-benzoyloxyethyl 2,3,4-trimethoxybenzoate
CID 30194766

Frequently Asked Questions

What is the IUPAC name of ethyl 3-acetamido-2-benzoyl-4,5-dimethoxyindole-1-carboxylate?
The IUPAC name of ethyl 3-acetamido-2-benzoyl-4,5-dimethoxyindole-1-carboxylate (CID 18368084) is ethyl 3-acetamido-2-benzoyl-4,5-dimethoxyindole-1-carboxylate.
What is the SMILES notation for ethyl 3-acetamido-2-benzoyl-4,5-dimethoxyindole-1-carboxylate?
The canonical SMILES for ethyl 3-acetamido-2-benzoyl-4,5-dimethoxyindole-1-carboxylate is CCOC(=O)n1c(C(=O)c2ccccc2)c(NC(C)=O)c2c(OC)c(OC)ccc21.
What is the InChIKey of ethyl 3-acetamido-2-benzoyl-4,5-dimethoxyindole-1-carboxylate?
The InChIKey is YJOGRBCXEWMYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O6/c1-5-30-22(27)24-15-11-12-16(28-3)21(29-4)17(15)18(23-13(2)25)19(24)20(26)14-9-7-6-8-10-14/h6-12H,5H2,1-4H3,(H,23,25).
What are the key properties of ethyl 3-acetamido-2-benzoyl-4,5-dimethoxyindole-1-carboxylate?
ethyl 3-acetamido-2-benzoyl-4,5-dimethoxyindole-1-carboxylate has a molecular weight of 410.43 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-acetamido-2-benzoyl-4,5-dimethoxyindole-1-carboxylate is sourced from PubChem (CID 18368084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).