methyl 1-[2-(4-chloro-2-methylanilino)-2-oxoethyl]indole-3-carboxylate

C19H17ClN2O3 — CID 34232696

IUPACmethyl 1-[2-(4-chloro-2-methylanilino)-2-oxoethyl]indole-3-carboxylate
SMILESCOC(=O)c1cn(CC(=O)Nc2ccc(Cl)cc2C)c2ccccc12
InChIInChI=1S/C19H17ClN2O3/c1-12-9-13(20)7-8-16(12)21-18(23)11-22-10-15(19(24)25-2)14-5-3-4-6-17(14)22/h3-10H,11H2,1-2H3,(H,21,23)
InChIKeyHBORSCUFBJSYNS-UHFFFAOYSA-N
MW356.81 g/mol
LogP4.03
Rot. Bonds4

About methyl 1-[2-(4-chloro-2-methylanilino)-2-oxoethyl]indole-3-carboxylate

methyl 1-[2-(4-chloro-2-methylanilino)-2-oxoethyl]indole-3-carboxylate (PubChem CID 34232696) has the molecular formula C19H17ClN2O3 and a molecular weight of 356.81 g/mol. Its IUPAC name is methyl 1-[2-(4-chloro-2-methylanilino)-2-oxoethyl]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(4-chloro-2-methylanilino)-2-oxoethyl]indole-3-carboxylate
PubChem CID34232696
Molecular FormulaC19H17ClN2O3
Molecular Weight356.81 g/mol
Exact Mass356.09
IUPAC Namemethyl 1-[2-(4-chloro-2-methylanilino)-2-oxoethyl]indole-3-carboxylate
SMILESCOC(=O)c1cn(CC(=O)Nc2ccc(Cl)cc2C)c2ccccc12
InChIInChI=1S/C19H17ClN2O3/c1-12-9-13(20)7-8-16(12)21-18(23)11-22-10-15(19(24)25-2)14-5-3-4-6-17(14)22/h3-10H,11H2,1-2H3,(H,21,23)
InChIKeyHBORSCUFBJSYNS-UHFFFAOYSA-N
XLogP4.03
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-[2-oxo-2-[4-(phenylcarbamoylamino)anilino]ethyl]indole-3-carboxylate
CID 46553530
2-(3-methoxycarbonylindol-1-yl)acetic acid
CID 4962452
methyl 1-[2-oxo-2-[2-(pyrrolidine-1-carbonyl)anilino]ethyl]indole-3-carboxylate
CID 46419706
methyl 1-(2-ethoxy-2-oxoethyl)indole-3-carboxylate
CID 654649
methyl 1-[2-oxo-2-[3-(thiophene-2-carbonylamino)anilino]ethyl]indole-3-carboxylate
CID 29335276
N-(4-chloro-2-methylphenyl)-2-(2-methylindol-1-yl)acetamide
CID 4150176
methyl 1-[2-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]anilino]-2-oxoethyl]indole-3-carboxylate
CID 30804609
N-(4-chloro-2-methylphenyl)-2-(1-methylindol-3-yl)-2-oxoacetamide
CID 113207749
methyl 2-[[2-(3-cyanoindol-1-yl)acetyl]amino]benzoate
CID 46858720
methyl 1-[2-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)amino]-2-oxoethyl]indole-3-carboxylate
CID 31520474
N-(2-chlorophenyl)-2-[3-(2-methylpropanoyl)indol-1-yl]acetamide
CID 3157256
1-[2-(4-chloro-2-methylanilino)-2-oxoethyl]-2-oxopyridine-3-carboxylic acid
CID 82107996

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(4-chloro-2-methylanilino)-2-oxoethyl]indole-3-carboxylate?
The IUPAC name of methyl 1-[2-(4-chloro-2-methylanilino)-2-oxoethyl]indole-3-carboxylate (CID 34232696) is methyl 1-[2-(4-chloro-2-methylanilino)-2-oxoethyl]indole-3-carboxylate.
What is the SMILES notation for methyl 1-[2-(4-chloro-2-methylanilino)-2-oxoethyl]indole-3-carboxylate?
The canonical SMILES for methyl 1-[2-(4-chloro-2-methylanilino)-2-oxoethyl]indole-3-carboxylate is COC(=O)c1cn(CC(=O)Nc2ccc(Cl)cc2C)c2ccccc12.
What is the InChIKey of methyl 1-[2-(4-chloro-2-methylanilino)-2-oxoethyl]indole-3-carboxylate?
The InChIKey is HBORSCUFBJSYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O3/c1-12-9-13(20)7-8-16(12)21-18(23)11-22-10-15(19(24)25-2)14-5-3-4-6-17(14)22/h3-10H,11H2,1-2H3,(H,21,23).
What are the key properties of methyl 1-[2-(4-chloro-2-methylanilino)-2-oxoethyl]indole-3-carboxylate?
methyl 1-[2-(4-chloro-2-methylanilino)-2-oxoethyl]indole-3-carboxylate has a molecular weight of 356.81 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(4-chloro-2-methylanilino)-2-oxoethyl]indole-3-carboxylate is sourced from PubChem (CID 34232696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).