methyl 1-(cyclohexylmethyl)indole-3-carboxylate

C17H21NO2 — CID 124518894

IUPACmethyl 1-(cyclohexylmethyl)indole-3-carboxylate
SMILESCOC(=O)c1cn(CC2CCCCC2)c2ccccc12
InChIInChI=1S/C17H21NO2/c1-20-17(19)15-12-18(11-13-7-3-2-4-8-13)16-10-6-5-9-14(15)16/h5-6,9-10,12-13H,2-4,7-8,11H2,1H3
InChIKeyKNWOMWABRWXHET-UHFFFAOYSA-N
MW271.36 g/mol
LogP4.01
Rot. Bonds3

About methyl 1-(cyclohexylmethyl)indole-3-carboxylate

methyl 1-(cyclohexylmethyl)indole-3-carboxylate (PubChem CID 124518894) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is methyl 1-(cyclohexylmethyl)indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(cyclohexylmethyl)indole-3-carboxylate
PubChem CID124518894
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Namemethyl 1-(cyclohexylmethyl)indole-3-carboxylate
SMILESCOC(=O)c1cn(CC2CCCCC2)c2ccccc12
InChIInChI=1S/C17H21NO2/c1-20-17(19)15-12-18(11-13-7-3-2-4-8-13)16-10-6-5-9-14(15)16/h5-6,9-10,12-13H,2-4,7-8,11H2,1H3
InChIKeyKNWOMWABRWXHET-UHFFFAOYSA-N
XLogP4.01
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-(cyclohexylmethyl)-5-ethenylindole-3-carboxylate
CID 172654676
methyl 1-[2-(cycloheptylamino)-2-oxoethyl]indole-3-carboxylate
CID 848129
methyl 1-[2-(cyclohexylamino)-2-oxoethyl]indole-3-carboxylate
CID 645611
1-(cyclopentylmethyl)-N-(2-phenylpropan-2-yl)indole-3-carboxamide
CID 167312296
N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-1-(cyclohexylmethyl)indole-3-carboxamide
CID 132988665
2-(3-methoxycarbonylindol-1-yl)acetic acid
CID 4962452
6-bromo-1-[1-(cyclohexylmethyl)indol-3-yl]hexan-1-one
CID 54439030
1-[1-(cyclopentylmethyl)indol-3-yl]propan-2-one
CID 115107167
quinolin-6-yl 1-(cyclohexylmethyl)indole-3-carboxylate
CID 124518744
methyl 1-(2-ethoxy-2-oxoethyl)indole-3-carboxylate
CID 654649
1-[(1-ethylpiperidin-4-yl)methyl]indole-3-carboxylic acid
CID 54164902
2-[1-(cyclobutylmethyl)indol-3-yl]propan-2-ol
CID 117118920

Frequently Asked Questions

What is the IUPAC name of methyl 1-(cyclohexylmethyl)indole-3-carboxylate?
The IUPAC name of methyl 1-(cyclohexylmethyl)indole-3-carboxylate (CID 124518894) is methyl 1-(cyclohexylmethyl)indole-3-carboxylate.
What is the SMILES notation for methyl 1-(cyclohexylmethyl)indole-3-carboxylate?
The canonical SMILES for methyl 1-(cyclohexylmethyl)indole-3-carboxylate is COC(=O)c1cn(CC2CCCCC2)c2ccccc12.
What is the InChIKey of methyl 1-(cyclohexylmethyl)indole-3-carboxylate?
The InChIKey is KNWOMWABRWXHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-20-17(19)15-12-18(11-13-7-3-2-4-8-13)16-10-6-5-9-14(15)16/h5-6,9-10,12-13H,2-4,7-8,11H2,1H3.
What are the key properties of methyl 1-(cyclohexylmethyl)indole-3-carboxylate?
methyl 1-(cyclohexylmethyl)indole-3-carboxylate has a molecular weight of 271.36 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(cyclohexylmethyl)indole-3-carboxylate is sourced from PubChem (CID 124518894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).