methyl 1-[(5-chloro-2-cyclobutyloxyphenyl)methyl]indole-4-carboxylate

C21H20ClNO3 — CID 129068902

IUPACmethyl 1-[(5-chloro-2-cyclobutyloxyphenyl)methyl]indole-4-carboxylate
SMILESCOC(=O)c1cccc2c1ccn2Cc1cc(Cl)ccc1OC1CCC1
InChIInChI=1S/C21H20ClNO3/c1-25-21(24)18-6-3-7-19-17(18)10-11-23(19)13-14-12-15(22)8-9-20(14)26-16-4-2-5-16/h3,6-12,16H,2,4-5,13H2,1H3
InChIKeyICZOTUIBRSGLMI-UHFFFAOYSA-N
MW369.85 g/mol
LogP5.06
Rot. Bonds5

About methyl 1-[(5-chloro-2-cyclobutyloxyphenyl)methyl]indole-4-carboxylate

methyl 1-[(5-chloro-2-cyclobutyloxyphenyl)methyl]indole-4-carboxylate (PubChem CID 129068902) has the molecular formula C21H20ClNO3 and a molecular weight of 369.85 g/mol. Its IUPAC name is methyl 1-[(5-chloro-2-cyclobutyloxyphenyl)methyl]indole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(5-chloro-2-cyclobutyloxyphenyl)methyl]indole-4-carboxylate
PubChem CID129068902
Molecular FormulaC21H20ClNO3
Molecular Weight369.85 g/mol
Exact Mass369.11
IUPAC Namemethyl 1-[(5-chloro-2-cyclobutyloxyphenyl)methyl]indole-4-carboxylate
SMILESCOC(=O)c1cccc2c1ccn2Cc1cc(Cl)ccc1OC1CCC1
InChIInChI=1S/C21H20ClNO3/c1-25-21(24)18-6-3-7-19-17(18)10-11-23(19)13-14-12-15(22)8-9-20(14)26-16-4-2-5-16/h3,6-12,16H,2,4-5,13H2,1H3
InChIKeyICZOTUIBRSGLMI-UHFFFAOYSA-N
XLogP5.06
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.85
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5-chloro-2-cyclopentyloxyphenyl)methyl]indole-4-carboxylic acid
CID 89444476
1-[[5-chloro-2-(2,2-difluoroethoxy)phenyl]methyl]indole-4-carboxylic acid
CID 89444549
methyl 2-[(4-chloroindol-1-yl)methyl]benzoate
CID 82954358
methyl 5-chloro-2-cyclopropyloxybenzoate
CID 66846877
methyl 2-[(4-fluoroindol-1-yl)methyl]benzoate
CID 82956923
1-[(5-chloro-2-cyclobutyloxyphenyl)methyl]-2-oxo-3H-indole-4-carboxylic acid
CID 89444723
methyl 2-[(4-bromoindol-1-yl)methyl]benzoate
CID 82959434
methyl 1-[(4-nitrophenyl)methyl]indole-4-carboxylate
CID 69435489
1-[[5-chloro-2-[2-(2,4-difluorophenyl)ethoxy]phenyl]methyl]indole-4-carboxylic acid
CID 89444242
1-[(5-chloro-2-fluorophenyl)methyl]-4-methoxyindole
CID 103050113
methyl 1-(ethoxymethyl)indole-4-carboxylate
CID 67468002
1-[(5-chloro-2-cyclobutyloxyphenyl)methyl]-N-(2,6-difluorophenyl)pyrazole-3-carboxamide
CID 66725563

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(5-chloro-2-cyclobutyloxyphenyl)methyl]indole-4-carboxylate?
The IUPAC name of methyl 1-[(5-chloro-2-cyclobutyloxyphenyl)methyl]indole-4-carboxylate (CID 129068902) is methyl 1-[(5-chloro-2-cyclobutyloxyphenyl)methyl]indole-4-carboxylate.
What is the SMILES notation for methyl 1-[(5-chloro-2-cyclobutyloxyphenyl)methyl]indole-4-carboxylate?
The canonical SMILES for methyl 1-[(5-chloro-2-cyclobutyloxyphenyl)methyl]indole-4-carboxylate is COC(=O)c1cccc2c1ccn2Cc1cc(Cl)ccc1OC1CCC1.
What is the InChIKey of methyl 1-[(5-chloro-2-cyclobutyloxyphenyl)methyl]indole-4-carboxylate?
The InChIKey is ICZOTUIBRSGLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO3/c1-25-21(24)18-6-3-7-19-17(18)10-11-23(19)13-14-12-15(22)8-9-20(14)26-16-4-2-5-16/h3,6-12,16H,2,4-5,13H2,1H3.
What are the key properties of methyl 1-[(5-chloro-2-cyclobutyloxyphenyl)methyl]indole-4-carboxylate?
methyl 1-[(5-chloro-2-cyclobutyloxyphenyl)methyl]indole-4-carboxylate has a molecular weight of 369.85 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(5-chloro-2-cyclobutyloxyphenyl)methyl]indole-4-carboxylate is sourced from PubChem (CID 129068902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).