methyl 1-(2-chlorobenzoyl)indole-3-carboxylate

C17H12ClNO3 — CID 892255

IUPACmethyl 1-(2-chlorobenzoyl)indole-3-carboxylate
SMILESCOC(=O)c1cn(C(=O)c2ccccc2Cl)c2ccccc12
InChIInChI=1S/C17H12ClNO3/c1-22-17(21)13-10-19(15-9-5-3-6-11(13)15)16(20)12-7-2-4-8-14(12)18/h2-10H,1H3
InChIKeyBOTSZWMOQYWXOX-UHFFFAOYSA-N
MW313.74 g/mol
LogP3.77
Rot. Bonds2

About methyl 1-(2-chlorobenzoyl)indole-3-carboxylate

methyl 1-(2-chlorobenzoyl)indole-3-carboxylate (PubChem CID 892255) has the molecular formula C17H12ClNO3 and a molecular weight of 313.74 g/mol. Its IUPAC name is methyl 1-(2-chlorobenzoyl)indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-chlorobenzoyl)indole-3-carboxylate
PubChem CID892255
Molecular FormulaC17H12ClNO3
Molecular Weight313.74 g/mol
Exact Mass313.05
IUPAC Namemethyl 1-(2-chlorobenzoyl)indole-3-carboxylate
SMILESCOC(=O)c1cn(C(=O)c2ccccc2Cl)c2ccccc12
InChIInChI=1S/C17H12ClNO3/c1-22-17(21)13-10-19(15-9-5-3-6-11(13)15)16(20)12-7-2-4-8-14(12)18/h2-10H,1H3
InChIKeyBOTSZWMOQYWXOX-UHFFFAOYSA-N
XLogP3.77
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ro-5028442
CID 59657596
1-benzyl-1H-indole-3-carboxylic acid
CID 33671
Methyl 1-methyl-1H-indole-3-carboxylate
CID 842006
methyl 1-methoxy-1H-indole-3-carboxylate
CID 10465540
[6-chloro-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]indol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone
CID 11993729
2-[6-chloro-3-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)indol-1-yl]-N,N-dimethylacetamide
CID 59657523
Methyl 2-[[2-(1-methoxyindol-3-yl)acetyl]amino]benzoate
CID 141490321
1-[1-Naphthalenyl(oxo)methyl]-3-indolecarboxylic acid methyl ester
CID 2016258
Methyl 1-(3-methylbenzoyl)-1H-indole-3-carboxylate
CID 3146123
[2-(Cyclohexylamino)-2-oxoethyl] 1-methylindole-3-carboxylate
CID 16278562
(1-Oxo-1-pyrrolidin-1-ylpropan-2-yl) 1-methylindole-3-carboxylate
CID 16302467
(2-Anilino-2-oxoethyl) 1-methylindole-3-carboxylate
CID 16307836

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-chlorobenzoyl)indole-3-carboxylate?
The IUPAC name of methyl 1-(2-chlorobenzoyl)indole-3-carboxylate (CID 892255) is methyl 1-(2-chlorobenzoyl)indole-3-carboxylate.
What is the SMILES notation for methyl 1-(2-chlorobenzoyl)indole-3-carboxylate?
The canonical SMILES for methyl 1-(2-chlorobenzoyl)indole-3-carboxylate is COC(=O)c1cn(C(=O)c2ccccc2Cl)c2ccccc12.
What is the InChIKey of methyl 1-(2-chlorobenzoyl)indole-3-carboxylate?
The InChIKey is BOTSZWMOQYWXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO3/c1-22-17(21)13-10-19(15-9-5-3-6-11(13)15)16(20)12-7-2-4-8-14(12)18/h2-10H,1H3.
What are the key properties of methyl 1-(2-chlorobenzoyl)indole-3-carboxylate?
methyl 1-(2-chlorobenzoyl)indole-3-carboxylate has a molecular weight of 313.74 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-chlorobenzoyl)indole-3-carboxylate is sourced from PubChem (CID 892255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).