methyl 2-(1H-indol-3-yl)benzoate

C16H13NO2 — CID 67678189

IUPACmethyl 2-(1H-indol-3-yl)benzoate
SMILESCOC(=O)c1ccccc1-c1c[nH]c2ccccc12
InChIInChI=1S/C16H13NO2/c1-19-16(18)13-8-3-2-6-11(13)14-10-17-15-9-5-4-7-12(14)15/h2-10,17H,1H3
InChIKeyRQJXESMKHXQRRB-UHFFFAOYSA-N
MW251.29 g/mol
LogP3.62
Rot. Bonds2

About methyl 2-(1H-indol-3-yl)benzoate

methyl 2-(1H-indol-3-yl)benzoate (PubChem CID 67678189) has the molecular formula C16H13NO2 and a molecular weight of 251.29 g/mol. Its IUPAC name is methyl 2-(1H-indol-3-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-(1H-indol-3-yl)benzoate
PubChem CID67678189
Molecular FormulaC16H13NO2
Molecular Weight251.29 g/mol
Exact Mass251.09
IUPAC Namemethyl 2-(1H-indol-3-yl)benzoate
SMILESCOC(=O)c1ccccc1-c1c[nH]c2ccccc12
InChIInChI=1S/C16H13NO2/c1-19-16(18)13-8-3-2-6-11(13)14-10-17-15-9-5-4-7-12(14)15/h2-10,17H,1H3
InChIKeyRQJXESMKHXQRRB-UHFFFAOYSA-N
XLogP3.62
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-[2-(ethylcarbamoyl)-3-(1H-indol-3-yl)phenyl]benzoate
CID 69340604
methyl 2-(1H-indol-3-yl)pyridine-3-carboxylate
CID 15287367
ethane;methyl 1H-indole-3-carboxylate
CID 143850313
methyl 4-(1H-indol-3-yl)-9H-carbazole-1-carboxylate
CID 631008
1-[2-(1H-indol-3-yl)phenyl]propan-1-one
CID 174611519
methyl 3-amino-4-(1H-indol-3-yl)benzoate
CID 175425319
methyl 4-(1H-indole-3-carbonyl)benzoate
CID 139561809
methyl 4-[(1H-indole-3-carbonylamino)carbamoyl]benzoate
CID 30455774
dimethyl 3,4-bis(1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dicarboxylate
CID 163112824
methyl 2-(2-chlorophenyl)benzoate
CID 1393589
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
2-(4-oxo-1H-quinolin-3-yl)benzamide
CID 154148110

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1H-indol-3-yl)benzoate?
The IUPAC name of methyl 2-(1H-indol-3-yl)benzoate (CID 67678189) is methyl 2-(1H-indol-3-yl)benzoate.
What is the SMILES notation for methyl 2-(1H-indol-3-yl)benzoate?
The canonical SMILES for methyl 2-(1H-indol-3-yl)benzoate is COC(=O)c1ccccc1-c1c[nH]c2ccccc12.
What is the InChIKey of methyl 2-(1H-indol-3-yl)benzoate?
The InChIKey is RQJXESMKHXQRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2/c1-19-16(18)13-8-3-2-6-11(13)14-10-17-15-9-5-4-7-12(14)15/h2-10,17H,1H3.
What are the key properties of methyl 2-(1H-indol-3-yl)benzoate?
methyl 2-(1H-indol-3-yl)benzoate has a molecular weight of 251.29 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1H-indol-3-yl)benzoate is sourced from PubChem (CID 67678189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).