methyl 4-chloro-3-[[2-(2,5-dimethyl-1H-indol-3-yl)acetyl]amino]benzoate

C20H19ClN2O3 — CID 113212303

IUPACmethyl 4-chloro-3-[[2-(2,5-dimethyl-1H-indol-3-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)Cc2c(C)[nH]c3ccc(C)cc23)c1
InChIInChI=1S/C20H19ClN2O3/c1-11-4-7-17-15(8-11)14(12(2)22-17)10-19(24)23-18-9-13(20(25)26-3)5-6-16(18)21/h4-9,22H,10H2,1-3H3,(H,23,24)
InChIKeyMBGJYRIQPDBTRG-UHFFFAOYSA-N
MW370.84 g/mol
LogP4.41
Rot. Bonds4

About methyl 4-chloro-3-[[2-(2,5-dimethyl-1H-indol-3-yl)acetyl]amino]benzoate

methyl 4-chloro-3-[[2-(2,5-dimethyl-1H-indol-3-yl)acetyl]amino]benzoate (PubChem CID 113212303) has the molecular formula C20H19ClN2O3 and a molecular weight of 370.84 g/mol. Its IUPAC name is methyl 4-chloro-3-[[2-(2,5-dimethyl-1H-indol-3-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[2-(2,5-dimethyl-1H-indol-3-yl)acetyl]amino]benzoate
PubChem CID113212303
Molecular FormulaC20H19ClN2O3
Molecular Weight370.84 g/mol
Exact Mass370.11
IUPAC Namemethyl 4-chloro-3-[[2-(2,5-dimethyl-1H-indol-3-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)Cc2c(C)[nH]c3ccc(C)cc23)c1
InChIInChI=1S/C20H19ClN2O3/c1-11-4-7-17-15(8-11)14(12(2)22-17)10-19(24)23-18-9-13(20(25)26-3)5-6-16(18)21/h4-9,22H,10H2,1-3H3,(H,23,24)
InChIKeyMBGJYRIQPDBTRG-UHFFFAOYSA-N
XLogP4.41
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.84
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dichlorophenyl)-2-(2,5-dimethyl-1H-indol-3-yl)acetamide
CID 113212316
methyl 4-[[2-(5-chloro-2-methyl-1H-indol-3-yl)acetyl]amino]benzoate
CID 113212048
N-(2,4-dimethylphenyl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide
CID 113212169
methyl 4-chloro-3-[(2-phenylacetyl)amino]benzoate
CID 956278
methyl 3-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]benzoate
CID 113212219
methyl 4-chloro-3-[[2-(5-methoxy-1H-indol-3-yl)acetyl]amino]benzoate
CID 113209690
2-(5-chloro-2-methyl-1H-indol-3-yl)-N-(5-chloro-2-methylphenyl)acetamide
CID 113212020
methyl 3-[[2-(butanoylamino)acetyl]amino]-4-chlorobenzoate
CID 112999994
N-[1-(2-chlorophenyl)ethyl]-2-(2,5-dimethyl-1H-indol-3-yl)acetamide
CID 46588719
N-(3,4-dichlorophenyl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide
CID 113212248
2-(5-bromo-2-methyl-1H-indol-3-yl)-N-(2-hydroxy-4-methylphenyl)acetamide
CID 46450419
methyl 4-chloro-3-[[2-[[2-(4-fluorophenyl)acetyl]amino]acetyl]amino]benzoate
CID 113000016

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[2-(2,5-dimethyl-1H-indol-3-yl)acetyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[2-(2,5-dimethyl-1H-indol-3-yl)acetyl]amino]benzoate (CID 113212303) is methyl 4-chloro-3-[[2-(2,5-dimethyl-1H-indol-3-yl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[2-(2,5-dimethyl-1H-indol-3-yl)acetyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[2-(2,5-dimethyl-1H-indol-3-yl)acetyl]amino]benzoate is COC(=O)c1ccc(Cl)c(NC(=O)Cc2c(C)[nH]c3ccc(C)cc23)c1.
What is the InChIKey of methyl 4-chloro-3-[[2-(2,5-dimethyl-1H-indol-3-yl)acetyl]amino]benzoate?
The InChIKey is MBGJYRIQPDBTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O3/c1-11-4-7-17-15(8-11)14(12(2)22-17)10-19(24)23-18-9-13(20(25)26-3)5-6-16(18)21/h4-9,22H,10H2,1-3H3,(H,23,24).
What are the key properties of methyl 4-chloro-3-[[2-(2,5-dimethyl-1H-indol-3-yl)acetyl]amino]benzoate?
methyl 4-chloro-3-[[2-(2,5-dimethyl-1H-indol-3-yl)acetyl]amino]benzoate has a molecular weight of 370.84 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[2-(2,5-dimethyl-1H-indol-3-yl)acetyl]amino]benzoate is sourced from PubChem (CID 113212303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).