ethyl 3-acetamido-6-chloro-2-(3-methylbenzoyl)indole-1-carboxylate

C21H19ClN2O4 — CID 18367755

IUPACethyl 3-acetamido-6-chloro-2-(3-methylbenzoyl)indole-1-carboxylate
SMILESCCOC(=O)n1c(C(=O)c2cccc(C)c2)c(NC(C)=O)c2ccc(Cl)cc21
InChIInChI=1S/C21H19ClN2O4/c1-4-28-21(27)24-17-11-15(22)8-9-16(17)18(23-13(3)25)19(24)20(26)14-7-5-6-12(2)10-14/h5-11H,4H2,1-3H3,(H,23,25)
InChIKeyNKPHHMCYISRLED-UHFFFAOYSA-N
MW398.85 g/mol
LogP4.80
Rot. Bonds4

About ethyl 3-acetamido-6-chloro-2-(3-methylbenzoyl)indole-1-carboxylate

ethyl 3-acetamido-6-chloro-2-(3-methylbenzoyl)indole-1-carboxylate (PubChem CID 18367755) has the molecular formula C21H19ClN2O4 and a molecular weight of 398.85 g/mol. Its IUPAC name is ethyl 3-acetamido-6-chloro-2-(3-methylbenzoyl)indole-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-acetamido-6-chloro-2-(3-methylbenzoyl)indole-1-carboxylate
PubChem CID18367755
Molecular FormulaC21H19ClN2O4
Molecular Weight398.85 g/mol
Exact Mass398.10
IUPAC Nameethyl 3-acetamido-6-chloro-2-(3-methylbenzoyl)indole-1-carboxylate
SMILESCCOC(=O)n1c(C(=O)c2cccc(C)c2)c(NC(C)=O)c2ccc(Cl)cc21
InChIInChI=1S/C21H19ClN2O4/c1-4-28-21(27)24-17-11-15(22)8-9-16(17)18(23-13(3)25)19(24)20(26)14-7-5-6-12(2)10-14/h5-11H,4H2,1-3H3,(H,23,25)
InChIKeyNKPHHMCYISRLED-UHFFFAOYSA-N
XLogP4.80
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-benzoyl-3-[(2-bromoacetyl)amino]-5-chloroindole-1-carboxylate
CID 118140091
ethyl 3-acetamido-2-benzoyl-4,5-dimethoxyindole-1-carboxylate
CID 18368084
ethyl 3-amino-6-chloro-2-[4-(trifluoromethoxy)benzoyl]indole-1-carboxylate
CID 18368133
ethyl 1-acetyl-3-amino-6-chloroindole-2-carboxylate
CID 69007483
ethyl 5-chloro-3-[(2-diethoxyphosphoryl-3-methylbutyl)amino]-2-(pyridine-3-carbonyl)indole-1-carboxylate
CID 118140101
N-[6-chloro-2-(3-chlorobenzoyl)-1H-indol-3-yl]acetamide
CID 18367912
ethyl 5-chloro-1-(3-methylbenzoyl)indazole-3-carboxylate
CID 71819249
ethyl 3-amino-2-benzoylindole-1-carboxylate
CID 10638516
N-[6-chloro-2-(3-hydroxybenzoyl)-1H-indol-3-yl]acetamide
CID 18368034
[2-(2,4-dichloroanilino)-2-oxoethyl] 3-methylbenzoate
CID 2563169
(4-chloro-1-propylpyrazol-5-yl)-(3-methylphenyl)methanone
CID 114639191
bis(3-methylphenyl)methanone
CID 17848

Frequently Asked Questions

What is the IUPAC name of ethyl 3-acetamido-6-chloro-2-(3-methylbenzoyl)indole-1-carboxylate?
The IUPAC name of ethyl 3-acetamido-6-chloro-2-(3-methylbenzoyl)indole-1-carboxylate (CID 18367755) is ethyl 3-acetamido-6-chloro-2-(3-methylbenzoyl)indole-1-carboxylate.
What is the SMILES notation for ethyl 3-acetamido-6-chloro-2-(3-methylbenzoyl)indole-1-carboxylate?
The canonical SMILES for ethyl 3-acetamido-6-chloro-2-(3-methylbenzoyl)indole-1-carboxylate is CCOC(=O)n1c(C(=O)c2cccc(C)c2)c(NC(C)=O)c2ccc(Cl)cc21.
What is the InChIKey of ethyl 3-acetamido-6-chloro-2-(3-methylbenzoyl)indole-1-carboxylate?
The InChIKey is NKPHHMCYISRLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O4/c1-4-28-21(27)24-17-11-15(22)8-9-16(17)18(23-13(3)25)19(24)20(26)14-7-5-6-12(2)10-14/h5-11H,4H2,1-3H3,(H,23,25).
What are the key properties of ethyl 3-acetamido-6-chloro-2-(3-methylbenzoyl)indole-1-carboxylate?
ethyl 3-acetamido-6-chloro-2-(3-methylbenzoyl)indole-1-carboxylate has a molecular weight of 398.85 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-acetamido-6-chloro-2-(3-methylbenzoyl)indole-1-carboxylate is sourced from PubChem (CID 18367755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).