methyl 3-[[2-(5-chloro-1H-indol-3-yl)acetyl]amino]benzoate

C18H15ClN2O3 — CID 110424175

IUPACmethyl 3-[[2-(5-chloro-1H-indol-3-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)Cc2c[nH]c3ccc(Cl)cc23)c1
InChIInChI=1S/C18H15ClN2O3/c1-24-18(23)11-3-2-4-14(7-11)21-17(22)8-12-10-20-16-6-5-13(19)9-15(12)16/h2-7,9-10,20H,8H2,1H3,(H,21,22)
InChIKeyJCXMRGKCTWBQST-UHFFFAOYSA-N
MW342.78 g/mol
LogP3.79
Rot. Bonds4

About methyl 3-[[2-(5-chloro-1H-indol-3-yl)acetyl]amino]benzoate

methyl 3-[[2-(5-chloro-1H-indol-3-yl)acetyl]amino]benzoate (PubChem CID 110424175) has the molecular formula C18H15ClN2O3 and a molecular weight of 342.78 g/mol. Its IUPAC name is methyl 3-[[2-(5-chloro-1H-indol-3-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(5-chloro-1H-indol-3-yl)acetyl]amino]benzoate
PubChem CID110424175
Molecular FormulaC18H15ClN2O3
Molecular Weight342.78 g/mol
Exact Mass342.08
IUPAC Namemethyl 3-[[2-(5-chloro-1H-indol-3-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)Cc2c[nH]c3ccc(Cl)cc23)c1
InChIInChI=1S/C18H15ClN2O3/c1-24-18(23)11-3-2-4-14(7-11)21-17(22)8-12-10-20-16-6-5-13(19)9-15(12)16/h2-7,9-10,20H,8H2,1H3,(H,21,22)
InChIKeyJCXMRGKCTWBQST-UHFFFAOYSA-N
XLogP3.79
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.78
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze methyl 3-[[2-(5-chloro-1H-indol-3-yl)acetyl]amino]benzoate with MolForge

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Related Compounds

methyl 3-[[2-(3-chlorophenyl)acetyl]amino]benzoate
CID 62505130
2-(5-chloro-1H-indol-3-yl)-N-methoxyacetamide
CID 110611810
methyl 3-[[3-(4-chloro-2-methylanilino)-3-oxopropanoyl]amino]benzoate
CID 108955199
ethyl 2-[[2-(5-chloro-1H-indol-3-yl)acetyl]amino]benzoate
CID 110428322
2-(5-chloro-1H-indol-3-yl)-N-(2-ethoxyphenyl)acetamide
CID 110422156
N-[3-(hydroxymethyl)phenyl]-2-(5-methoxy-1H-indol-3-yl)acetamide
CID 110910870
methyl 3-[(3-anilino-3-oxopropanoyl)amino]benzoate
CID 108952857
N-(3-acetylphenyl)-5-chloro-1H-indole-3-carboxamide
CID 113205903
methyl 3-[[3-(3,4-difluoroanilino)-3-oxopropanoyl]amino]benzoate
CID 108956359
N-(3-chloro-4-fluorophenyl)-2-(5-fluoro-1H-indol-3-yl)acetamide
CID 113209314
methyl 3-[(2-hydroxyacetyl)amino]benzoate
CID 82113146
methyl 3-[[3-(4-bromoanilino)-3-oxopropanoyl]amino]benzoate
CID 108955494

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(5-chloro-1H-indol-3-yl)acetyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-(5-chloro-1H-indol-3-yl)acetyl]amino]benzoate (CID 110424175) is methyl 3-[[2-(5-chloro-1H-indol-3-yl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-(5-chloro-1H-indol-3-yl)acetyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-(5-chloro-1H-indol-3-yl)acetyl]amino]benzoate is COC(=O)c1cccc(NC(=O)Cc2c[nH]c3ccc(Cl)cc23)c1.
What is the InChIKey of methyl 3-[[2-(5-chloro-1H-indol-3-yl)acetyl]amino]benzoate?
The InChIKey is JCXMRGKCTWBQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O3/c1-24-18(23)11-3-2-4-14(7-11)21-17(22)8-12-10-20-16-6-5-13(19)9-15(12)16/h2-7,9-10,20H,8H2,1H3,(H,21,22).
What are the key properties of methyl 3-[[2-(5-chloro-1H-indol-3-yl)acetyl]amino]benzoate?
methyl 3-[[2-(5-chloro-1H-indol-3-yl)acetyl]amino]benzoate has a molecular weight of 342.78 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(5-chloro-1H-indol-3-yl)acetyl]amino]benzoate is sourced from PubChem (CID 110424175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).