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

C16H13NO2 — CID 44577790

IUPACmethyl 3-(1H-indol-2-yl)benzoate
SMILESCOC(=O)c1cccc(-c2cc3ccccc3[nH]2)c1
InChIInChI=1S/C16H13NO2/c1-19-16(18)13-7-4-6-11(9-13)15-10-12-5-2-3-8-14(12)17-15/h2-10,17H,1H3
InChIKeyKYRGKTWKSJGGGT-UHFFFAOYSA-N
MW251.28 g/mol
LogP3.62
Rot. Bonds2

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

methyl 3-(1H-indol-2-yl)benzoate (PubChem CID 44577790) has the molecular formula C16H13NO2 and a molecular weight of 251.28 g/mol. Its IUPAC name is methyl 3-(1H-indol-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-(1H-indol-2-yl)benzoate
PubChem CID44577790
Molecular FormulaC16H13NO2
Molecular Weight251.28 g/mol
Exact Mass251.09
IUPAC Namemethyl 3-(1H-indol-2-yl)benzoate
SMILESCOC(=O)c1cccc(-c2cc3ccccc3[nH]2)c1
InChIInChI=1S/C16H13NO2/c1-19-16(18)13-7-4-6-11(9-13)15-10-12-5-2-3-8-14(12)17-15/h2-10,17H,1H3
InChIKeyKYRGKTWKSJGGGT-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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Related Compounds

methyl 5-(1H-indol-2-yl)-1H-indole-7-carboxylate
CID 171676581
methyl 3-[[2-(1H-indol-2-yl)phenyl]carbamoylamino]benzoate
CID 46384340
methyl 3-amino-4-cyano-1-[3-(1H-indol-2-yl)phenyl]pyrrole-2-carboxylate
CID 168548037
methyl 2-(4-aminophenyl)-1H-indole-5-carboxylate
CID 69224754
methyl 3-[5-(1-methylpyridin-1-ium-3-yl)-1H-pyrrol-2-yl]benzoate
CID 132915371
methyl 3-[(2-oxo-1H-quinolin-3-yl)methylamino]benzoate
CID 75403102
3-(5-chloro-1H-indol-2-yl)benzoyl chloride
CID 20556621
methyl 4-bromo-2-(1H-indol-2-yl)benzoate
CID 150817148
CID 70265363
CID 70265363
CID 159558349
CID 159558349
methyl 2-(1H-indol-2-yl)-1,3-benzoxazole-7-carboxylate
CID 66621353
N-[3-(1H-indol-2-yl)phenyl]pentanamide
CID 46374998

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1H-indol-2-yl)benzoate?
The IUPAC name of methyl 3-(1H-indol-2-yl)benzoate (CID 44577790) is methyl 3-(1H-indol-2-yl)benzoate.
What is the SMILES notation for methyl 3-(1H-indol-2-yl)benzoate?
The canonical SMILES for methyl 3-(1H-indol-2-yl)benzoate is COC(=O)c1cccc(-c2cc3ccccc3[nH]2)c1.
What is the InChIKey of methyl 3-(1H-indol-2-yl)benzoate?
The InChIKey is KYRGKTWKSJGGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2/c1-19-16(18)13-7-4-6-11(9-13)15-10-12-5-2-3-8-14(12)17-15/h2-10,17H,1H3.
What are the key properties of methyl 3-(1H-indol-2-yl)benzoate?
methyl 3-(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 3-(1H-indol-2-yl)benzoate is sourced from PubChem (CID 44577790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).