methyl 4-(1H-indol-2-yl)benzoate

C16H13NO2 — CID 11470727

IUPACmethyl 4-(1H-indol-2-yl)benzoate
SMILESCOC(=O)c1ccc(-c2cc3ccccc3[nH]2)cc1
InChIInChI=1S/C16H13NO2/c1-19-16(18)12-8-6-11(7-9-12)15-10-13-4-2-3-5-14(13)17-15/h2-10,17H,1H3
InChIKeyLXPCCNBTEKIKLX-UHFFFAOYSA-N
MW251.28 g/mol
LogP3.62
Rot. Bonds2

About methyl 4-(1H-indol-2-yl)benzoate

methyl 4-(1H-indol-2-yl)benzoate (PubChem CID 11470727) has the molecular formula C16H13NO2 and a molecular weight of 251.28 g/mol. Its IUPAC name is methyl 4-(1H-indol-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(1H-indol-2-yl)benzoate
PubChem CID11470727
Molecular FormulaC16H13NO2
Molecular Weight251.28 g/mol
Exact Mass251.09
IUPAC Namemethyl 4-(1H-indol-2-yl)benzoate
SMILESCOC(=O)c1ccc(-c2cc3ccccc3[nH]2)cc1
InChIInChI=1S/C16H13NO2/c1-19-16(18)12-8-6-11(7-9-12)15-10-13-4-2-3-5-14(13)17-15/h2-10,17H,1H3
InChIKeyLXPCCNBTEKIKLX-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 ≤ 500251.28
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(1H-indol-2-yl)benzoate?
The IUPAC name of methyl 4-(1H-indol-2-yl)benzoate (CID 11470727) is methyl 4-(1H-indol-2-yl)benzoate.
What is the SMILES notation for methyl 4-(1H-indol-2-yl)benzoate?
The canonical SMILES for methyl 4-(1H-indol-2-yl)benzoate is COC(=O)c1ccc(-c2cc3ccccc3[nH]2)cc1.
What is the InChIKey of methyl 4-(1H-indol-2-yl)benzoate?
The InChIKey is LXPCCNBTEKIKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2/c1-19-16(18)12-8-6-11(7-9-12)15-10-13-4-2-3-5-14(13)17-15/h2-10,17H,1H3.
What are the key properties of methyl 4-(1H-indol-2-yl)benzoate?
methyl 4-(1H-indol-2-yl)benzoate has a molecular weight of 251.28 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 4-(1H-indol-2-yl)benzoate is sourced from PubChem (CID 11470727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).