methyl 2-[(4-chloroindol-1-yl)methyl]benzoate

C17H14ClNO2 — CID 82954358

IUPACmethyl 2-[(4-chloroindol-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccccc1Cn1ccc2c(Cl)cccc21
InChIInChI=1S/C17H14ClNO2/c1-21-17(20)13-6-3-2-5-12(13)11-19-10-9-14-15(18)7-4-8-16(14)19/h2-10H,11H2,1H3
InChIKeyLCHYWWCHLWWWEW-UHFFFAOYSA-N
MW299.76 g/mol
LogP4.13
Rot. Bonds3

About methyl 2-[(4-chloroindol-1-yl)methyl]benzoate

methyl 2-[(4-chloroindol-1-yl)methyl]benzoate (PubChem CID 82954358) has the molecular formula C17H14ClNO2 and a molecular weight of 299.76 g/mol. Its IUPAC name is methyl 2-[(4-chloroindol-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(4-chloroindol-1-yl)methyl]benzoate
PubChem CID82954358
Molecular FormulaC17H14ClNO2
Molecular Weight299.76 g/mol
Exact Mass299.07
IUPAC Namemethyl 2-[(4-chloroindol-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccccc1Cn1ccc2c(Cl)cccc21
InChIInChI=1S/C17H14ClNO2/c1-21-17(20)13-6-3-2-5-12(13)11-19-10-9-14-15(18)7-4-8-16(14)19/h2-10H,11H2,1H3
InChIKeyLCHYWWCHLWWWEW-UHFFFAOYSA-N
XLogP4.13
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(4-bromoindol-1-yl)methyl]benzoate
CID 82959434
methyl 2-[(4-fluoroindol-1-yl)methyl]benzoate
CID 82956923
methyl 3-[(5-bromo-4-chloroindol-1-yl)methyl]-2-fluorobenzoate
CID 171842335
2-[(4-methoxyindol-1-yl)methyl]benzamide
CID 83165956
methyl 2-chloro-3-[(7-chloroindol-1-yl)methyl]benzoate
CID 171842260
methyl 3-[(5,6-dichloroindol-1-yl)methyl]-2-fluorobenzoate
CID 171842264
methyl 1-[(5-chloro-2-cyclobutyloxyphenyl)methyl]indole-4-carboxylate
CID 129068902
methyl 1-[(4-nitrophenyl)methyl]indole-4-carboxylate
CID 69435489
4-chloro-1-[(2-chloro-3-fluorophenyl)methyl]indole
CID 116623871
methyl 1-(ethoxymethyl)indole-4-carboxylate
CID 67468002
4-chloro-1-[(2-chloro-4-methylphenyl)methyl]indole
CID 106870007
2-[[1-[(2-chlorophenyl)methyl]indol-4-yl]methylamino]ethanol
CID 176845640

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-chloroindol-1-yl)methyl]benzoate?
The IUPAC name of methyl 2-[(4-chloroindol-1-yl)methyl]benzoate (CID 82954358) is methyl 2-[(4-chloroindol-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 2-[(4-chloroindol-1-yl)methyl]benzoate?
The canonical SMILES for methyl 2-[(4-chloroindol-1-yl)methyl]benzoate is COC(=O)c1ccccc1Cn1ccc2c(Cl)cccc21.
What is the InChIKey of methyl 2-[(4-chloroindol-1-yl)methyl]benzoate?
The InChIKey is LCHYWWCHLWWWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO2/c1-21-17(20)13-6-3-2-5-12(13)11-19-10-9-14-15(18)7-4-8-16(14)19/h2-10H,11H2,1H3.
What are the key properties of methyl 2-[(4-chloroindol-1-yl)methyl]benzoate?
methyl 2-[(4-chloroindol-1-yl)methyl]benzoate has a molecular weight of 299.76 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-chloroindol-1-yl)methyl]benzoate is sourced from PubChem (CID 82954358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).