methyl 4-(2-phenyl-1H-indol-3-yl)benzoate

C22H17NO2 — CID 13409298

IUPACmethyl 4-(2-phenyl-1H-indol-3-yl)benzoate
SMILESCOC(=O)c1ccc(-c2c(-c3ccccc3)[nH]c3ccccc23)cc1
InChIInChI=1S/C22H17NO2/c1-25-22(24)17-13-11-15(12-14-17)20-18-9-5-6-10-19(18)23-21(20)16-7-3-2-4-8-16/h2-14,23H,1H3
InChIKeySKYPGDVIZSGMJH-UHFFFAOYSA-N
MW327.38 g/mol
LogP5.29
Rot. Bonds3

About methyl 4-(2-phenyl-1H-indol-3-yl)benzoate

methyl 4-(2-phenyl-1H-indol-3-yl)benzoate (PubChem CID 13409298) has the molecular formula C22H17NO2 and a molecular weight of 327.38 g/mol. Its IUPAC name is methyl 4-(2-phenyl-1H-indol-3-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(2-phenyl-1H-indol-3-yl)benzoate
PubChem CID13409298
Molecular FormulaC22H17NO2
Molecular Weight327.38 g/mol
Exact Mass327.13
IUPAC Namemethyl 4-(2-phenyl-1H-indol-3-yl)benzoate
SMILESCOC(=O)c1ccc(-c2c(-c3ccccc3)[nH]c3ccccc23)cc1
InChIInChI=1S/C22H17NO2/c1-25-22(24)17-13-11-15(12-14-17)20-18-9-5-6-10-19(18)23-21(20)16-7-3-2-4-8-16/h2-14,23H,1H3
InChIKeySKYPGDVIZSGMJH-UHFFFAOYSA-N
XLogP5.29
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.38
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-phenyl-1H-indol-3-yl)benzoate?
The IUPAC name of methyl 4-(2-phenyl-1H-indol-3-yl)benzoate (CID 13409298) is methyl 4-(2-phenyl-1H-indol-3-yl)benzoate.
What is the SMILES notation for methyl 4-(2-phenyl-1H-indol-3-yl)benzoate?
The canonical SMILES for methyl 4-(2-phenyl-1H-indol-3-yl)benzoate is COC(=O)c1ccc(-c2c(-c3ccccc3)[nH]c3ccccc23)cc1.
What is the InChIKey of methyl 4-(2-phenyl-1H-indol-3-yl)benzoate?
The InChIKey is SKYPGDVIZSGMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO2/c1-25-22(24)17-13-11-15(12-14-17)20-18-9-5-6-10-19(18)23-21(20)16-7-3-2-4-8-16/h2-14,23H,1H3.
What are the key properties of methyl 4-(2-phenyl-1H-indol-3-yl)benzoate?
methyl 4-(2-phenyl-1H-indol-3-yl)benzoate has a molecular weight of 327.38 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-phenyl-1H-indol-3-yl)benzoate is sourced from PubChem (CID 13409298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).