methyl 4-[(3-methylindol-1-yl)methyl]benzoate

C18H17NO2 — CID 43316679

IUPACmethyl 4-[(3-methylindol-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2cc(C)c3ccccc32)cc1
InChIInChI=1S/C18H17NO2/c1-13-11-19(17-6-4-3-5-16(13)17)12-14-7-9-15(10-8-14)18(20)21-2/h3-11H,12H2,1-2H3
InChIKeyHAMCHMZUOQGNIR-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.78
Rot. Bonds3

About methyl 4-[(3-methylindol-1-yl)methyl]benzoate

methyl 4-[(3-methylindol-1-yl)methyl]benzoate (PubChem CID 43316679) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is methyl 4-[(3-methylindol-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3-methylindol-1-yl)methyl]benzoate
PubChem CID43316679
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Namemethyl 4-[(3-methylindol-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2cc(C)c3ccccc32)cc1
InChIInChI=1S/C18H17NO2/c1-13-11-19(17-6-4-3-5-16(13)17)12-14-7-9-15(10-8-14)18(20)21-2/h3-11H,12H2,1-2H3
InChIKeyHAMCHMZUOQGNIR-UHFFFAOYSA-N
XLogP3.78
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 1-[(4-methoxycarbonylphenyl)methyl]-4-oxoquinoline-3-carboxylate
CID 122188100
ethyl 4-[(3-formylindol-1-yl)methyl]benzoate
CID 3585043
1-benzyl-3-methylindole;ethane
CID 145343697
methyl 1-[(4-bromophenyl)methyl]indole-3-carboxylate
CID 973154
methyl 4-[3-[(3-bromoindol-1-yl)methyl]phenyl]benzoate
CID 141206691
methyl 4-[(2-oxo-1-pyridinyl)methyl]benzoate
CID 28833817
5-[(3-methylindol-1-yl)methyl]furan-2-carbohydrazide
CID 63577239
methyl 2-[1-[(4-propan-2-ylphenyl)methyl]indol-3-yl]propanoate
CID 70294841
2-chloro-5-[(3-methylindol-1-yl)methyl]aniline
CID 43316655
4-[(3-acetyl-4-oxoquinolin-1-yl)methyl]benzoic acid
CID 122188097
methyl 4-[[[2-(2-methylphenyl)acetyl]amino]methyl]benzoate
CID 18189793
1-benzyl-3-methylindole;1,3-dioxolane
CID 23496284

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-methylindol-1-yl)methyl]benzoate?
The IUPAC name of methyl 4-[(3-methylindol-1-yl)methyl]benzoate (CID 43316679) is methyl 4-[(3-methylindol-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[(3-methylindol-1-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[(3-methylindol-1-yl)methyl]benzoate is COC(=O)c1ccc(Cn2cc(C)c3ccccc32)cc1.
What is the InChIKey of methyl 4-[(3-methylindol-1-yl)methyl]benzoate?
The InChIKey is HAMCHMZUOQGNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2/c1-13-11-19(17-6-4-3-5-16(13)17)12-14-7-9-15(10-8-14)18(20)21-2/h3-11H,12H2,1-2H3.
What are the key properties of methyl 4-[(3-methylindol-1-yl)methyl]benzoate?
methyl 4-[(3-methylindol-1-yl)methyl]benzoate has a molecular weight of 279.34 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-methylindol-1-yl)methyl]benzoate is sourced from PubChem (CID 43316679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).