methyl 1-benzylindole-3-carboxylate

C17H15NO2 — CID 952042

IUPACmethyl 1-benzylindole-3-carboxylate
SMILESCOC(=O)c1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C17H15NO2/c1-20-17(19)15-12-18(11-13-7-3-2-4-8-13)16-10-6-5-9-14(15)16/h2-10,12H,11H2,1H3
InChIKeyIDQMIKZRJYUQAP-UHFFFAOYSA-N
MW265.31 g/mol
LogP3.48
Rot. Bonds3

About methyl 1-benzylindole-3-carboxylate

methyl 1-benzylindole-3-carboxylate (PubChem CID 952042) has the molecular formula C17H15NO2 and a molecular weight of 265.31 g/mol. Its IUPAC name is methyl 1-benzylindole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzylindole-3-carboxylate
PubChem CID952042
Molecular FormulaC17H15NO2
Molecular Weight265.31 g/mol
Exact Mass265.11
IUPAC Namemethyl 1-benzylindole-3-carboxylate
SMILESCOC(=O)c1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C17H15NO2/c1-20-17(19)15-12-18(11-13-7-3-2-4-8-13)16-10-6-5-9-14(15)16/h2-10,12H,11H2,1H3
InChIKeyIDQMIKZRJYUQAP-UHFFFAOYSA-N
XLogP3.48
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-benzylindole-3-carboxylate?
The IUPAC name of methyl 1-benzylindole-3-carboxylate (CID 952042) is methyl 1-benzylindole-3-carboxylate.
What is the SMILES notation for methyl 1-benzylindole-3-carboxylate?
The canonical SMILES for methyl 1-benzylindole-3-carboxylate is COC(=O)c1cn(Cc2ccccc2)c2ccccc12.
What is the InChIKey of methyl 1-benzylindole-3-carboxylate?
The InChIKey is IDQMIKZRJYUQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2/c1-20-17(19)15-12-18(11-13-7-3-2-4-8-13)16-10-6-5-9-14(15)16/h2-10,12H,11H2,1H3.
What are the key properties of methyl 1-benzylindole-3-carboxylate?
methyl 1-benzylindole-3-carboxylate has a molecular weight of 265.31 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzylindole-3-carboxylate is sourced from PubChem (CID 952042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).