methyl 1-[(3-methylphenyl)methyl]indole-5-carboxylate

C18H17NO2 — CID 156703114

IUPACmethyl 1-[(3-methylphenyl)methyl]indole-5-carboxylate
SMILESCOC(=O)c1ccc2c(ccn2Cc2cccc(C)c2)c1
InChIInChI=1S/C18H17NO2/c1-13-4-3-5-14(10-13)12-19-9-8-15-11-16(18(20)21-2)6-7-17(15)19/h3-11H,12H2,1-2H3
InChIKeyORZYHQWYIQMBIR-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.78
Rot. Bonds3

About methyl 1-[(3-methylphenyl)methyl]indole-5-carboxylate

methyl 1-[(3-methylphenyl)methyl]indole-5-carboxylate (PubChem CID 156703114) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is methyl 1-[(3-methylphenyl)methyl]indole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3-methylphenyl)methyl]indole-5-carboxylate
PubChem CID156703114
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Namemethyl 1-[(3-methylphenyl)methyl]indole-5-carboxylate
SMILESCOC(=O)c1ccc2c(ccn2Cc2cccc(C)c2)c1
InChIInChI=1S/C18H17NO2/c1-13-4-3-5-14(10-13)12-19-9-8-15-11-16(18(20)21-2)6-7-17(15)19/h3-11H,12H2,1-2H3
InChIKeyORZYHQWYIQMBIR-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

methyl 1-[(3-methylphenyl)methyl]-6-oxopyridine-3-carboxylate
CID 30093772
methyl 1-[(2-ethoxycarbonylphenyl)methyl]indole-5-carboxylate
CID 142044532
methyl 1-(2-methoxyethyl)indole-5-carboxylate
CID 67169484
methyl 1-[[3-(methanesulfonamido)phenyl]methyl]indole-6-carboxylate
CID 69453700
methyl 1-[2-(dimethylamino)ethyl]indole-5-carboxylate
CID 118096526
methyl 3-[(4,6-dimethoxyindol-1-yl)methyl]benzoate
CID 110831380
1-[(4-methoxyphenyl)methyl]indole-5-carboxylic acid
CID 63748947
methyl 3-[[6-(1-benzoylindol-6-yl)indol-1-yl]methyl]benzoate
CID 56851741
1-benzyl-N-methylsulfonylindole-5-carboxamide
CID 171343054
methyl 3-[[6-[1-(3-methoxybenzoyl)indol-6-yl]indol-1-yl]methyl]benzoate
CID 56851756
methyl 1-(3-phenylpropanoyl)indole-5-carboxylate
CID 101462418
methyl 2-[(3-methylphenyl)methyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxylate
CID 35351253

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3-methylphenyl)methyl]indole-5-carboxylate?
The IUPAC name of methyl 1-[(3-methylphenyl)methyl]indole-5-carboxylate (CID 156703114) is methyl 1-[(3-methylphenyl)methyl]indole-5-carboxylate.
What is the SMILES notation for methyl 1-[(3-methylphenyl)methyl]indole-5-carboxylate?
The canonical SMILES for methyl 1-[(3-methylphenyl)methyl]indole-5-carboxylate is COC(=O)c1ccc2c(ccn2Cc2cccc(C)c2)c1.
What is the InChIKey of methyl 1-[(3-methylphenyl)methyl]indole-5-carboxylate?
The InChIKey is ORZYHQWYIQMBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2/c1-13-4-3-5-14(10-13)12-19-9-8-15-11-16(18(20)21-2)6-7-17(15)19/h3-11H,12H2,1-2H3.
What are the key properties of methyl 1-[(3-methylphenyl)methyl]indole-5-carboxylate?
methyl 1-[(3-methylphenyl)methyl]indole-5-carboxylate 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 1-[(3-methylphenyl)methyl]indole-5-carboxylate is sourced from PubChem (CID 156703114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).