[2-(1-methylindol-2-yl)cyclohexen-1-yl]methyl benzoate

C23H23NO2 — CID 10246979

IUPAC[2-(1-methylindol-2-yl)cyclohexen-1-yl]methyl benzoate
SMILESCn1c(C2=C(COC(=O)c3ccccc3)CCCC2)cc2ccccc21
InChIInChI=1S/C23H23NO2/c1-24-21-14-8-6-11-18(21)15-22(24)20-13-7-5-12-19(20)16-26-23(25)17-9-3-2-4-10-17/h2-4,6,8-11,14-15H,5,7,12-13,16H2,1H3
InChIKeyGTTTZLCMBJGJDF-UHFFFAOYSA-N
MW345.44 g/mol
LogP5.36
Rot. Bonds4

About [2-(1-methylindol-2-yl)cyclohexen-1-yl]methyl benzoate

[2-(1-methylindol-2-yl)cyclohexen-1-yl]methyl benzoate (PubChem CID 10246979) has the molecular formula C23H23NO2 and a molecular weight of 345.44 g/mol. Its IUPAC name is [2-(1-methylindol-2-yl)cyclohexen-1-yl]methyl benzoate.

Molecular Properties

Compound Name[2-(1-methylindol-2-yl)cyclohexen-1-yl]methyl benzoate
PubChem CID10246979
Molecular FormulaC23H23NO2
Molecular Weight345.44 g/mol
Exact Mass345.17
IUPAC Name[2-(1-methylindol-2-yl)cyclohexen-1-yl]methyl benzoate
SMILESCn1c(C2=C(COC(=O)c3ccccc3)CCCC2)cc2ccccc21
InChIInChI=1S/C23H23NO2/c1-24-21-14-8-6-11-18(21)15-22(24)20-13-7-5-12-19(20)16-26-23(25)17-9-3-2-4-10-17/h2-4,6,8-11,14-15H,5,7,12-13,16H2,1H3
InChIKeyGTTTZLCMBJGJDF-UHFFFAOYSA-N
XLogP5.36
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.44
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(1-methylindole-2-carbonyl)amino]propyl benzoate
CID 167310083
[2-hydroxy-3-(2-methylcyclohexen-1-yl)propyl] benzoate
CID 135041313
[2-(benzenesulfinylmethyl)-3,3-dimethylcyclohexen-1-yl]methyl benzoate
CID 1045417
ethyl 2-(1-methylindol-2-yl)-1,3-thiazole-4-carboxylate
CID 131875535
benzyl benzoate
CID 2345
phenyl 1-methylindole-2-carboxylate
CID 47299897
dimethyl 3-(1-methylindol-2-yl)-1,2-oxazole-4,5-dicarboxylate
CID 10591328
N'-(4-ethylbenzoyl)-1-methylindole-2-carbohydrazide
CID 55876077
2-amino-2-(1-methylindol-2-yl)acetic acid
CID 82658880
acetic acid;2-ethyl-1-methylindole
CID 70581856
naphthalen-2-ylmethyl 3-methylbenzoate
CID 976134
tris((3,5-ditert-butyl-4-hydroxyphenyl)methyl benzoate);phosphorous acid
CID 175341623

Frequently Asked Questions

What is the IUPAC name of [2-(1-methylindol-2-yl)cyclohexen-1-yl]methyl benzoate?
The IUPAC name of [2-(1-methylindol-2-yl)cyclohexen-1-yl]methyl benzoate (CID 10246979) is [2-(1-methylindol-2-yl)cyclohexen-1-yl]methyl benzoate.
What is the SMILES notation for [2-(1-methylindol-2-yl)cyclohexen-1-yl]methyl benzoate?
The canonical SMILES for [2-(1-methylindol-2-yl)cyclohexen-1-yl]methyl benzoate is Cn1c(C2=C(COC(=O)c3ccccc3)CCCC2)cc2ccccc21.
What is the InChIKey of [2-(1-methylindol-2-yl)cyclohexen-1-yl]methyl benzoate?
The InChIKey is GTTTZLCMBJGJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO2/c1-24-21-14-8-6-11-18(21)15-22(24)20-13-7-5-12-19(20)16-26-23(25)17-9-3-2-4-10-17/h2-4,6,8-11,14-15H,5,7,12-13,16H2,1H3.
What are the key properties of [2-(1-methylindol-2-yl)cyclohexen-1-yl]methyl benzoate?
[2-(1-methylindol-2-yl)cyclohexen-1-yl]methyl benzoate has a molecular weight of 345.44 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-methylindol-2-yl)cyclohexen-1-yl]methyl benzoate is sourced from PubChem (CID 10246979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).