methyl 4-[2-(4-methylphenyl)-1H-indol-3-yl]benzoate

C23H19NO2 — CID 15528443

IUPACmethyl 4-[2-(4-methylphenyl)-1H-indol-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c(-c3ccc(C)cc3)[nH]c3ccccc23)cc1
InChIInChI=1S/C23H19NO2/c1-15-7-9-17(10-8-15)22-21(19-5-3-4-6-20(19)24-22)16-11-13-18(14-12-16)23(25)26-2/h3-14,24H,1-2H3
InChIKeyCEWHVIRYGWIXAY-UHFFFAOYSA-N
MW341.41 g/mol
LogP5.60
Rot. Bonds3

About methyl 4-[2-(4-methylphenyl)-1H-indol-3-yl]benzoate

methyl 4-[2-(4-methylphenyl)-1H-indol-3-yl]benzoate (PubChem CID 15528443) has the molecular formula C23H19NO2 and a molecular weight of 341.41 g/mol. Its IUPAC name is methyl 4-[2-(4-methylphenyl)-1H-indol-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(4-methylphenyl)-1H-indol-3-yl]benzoate
PubChem CID15528443
Molecular FormulaC23H19NO2
Molecular Weight341.41 g/mol
Exact Mass341.14
IUPAC Namemethyl 4-[2-(4-methylphenyl)-1H-indol-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c(-c3ccc(C)cc3)[nH]c3ccccc23)cc1
InChIInChI=1S/C23H19NO2/c1-15-7-9-17(10-8-15)22-21(19-5-3-4-6-20(19)24-22)16-11-13-18(14-12-16)23(25)26-2/h3-14,24H,1-2H3
InChIKeyCEWHVIRYGWIXAY-UHFFFAOYSA-N
XLogP5.60
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.41
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 4-[2-(4-methoxyphenyl)-1H-indol-3-yl]benzoate
CID 71517932
methyl 3-[3-(4-methylsulfanylphenyl)-1H-indol-2-yl]benzoate
CID 71517933
ethyl 4-[2-(2-phenyl-1H-indol-3-yl)phenyl]benzoate
CID 11441462
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
2,3-bis(4-methoxyphenyl)-1H-indole
CID 21129
methanol;methyl 4-methylbenzoate;toluene
CID 142226695
methyl 4-(4-methyl-5-phenyl-1H-pyrrol-2-yl)benzoate
CID 177440288
2-(4-chlorophenyl)-3-(4-methoxyphenyl)-1H-indole
CID 71517931
(2-oxo-1H-quinolin-4-yl) 4-methylbenzoate
CID 73056961
methyl 2-methyl-1H-indole-3-carboxylate
CID 594174
(4-methoxycarbonylphenyl)-(4-methylphenyl)-phenylsulfanium
CID 164747030

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(4-methylphenyl)-1H-indol-3-yl]benzoate?
The IUPAC name of methyl 4-[2-(4-methylphenyl)-1H-indol-3-yl]benzoate (CID 15528443) is methyl 4-[2-(4-methylphenyl)-1H-indol-3-yl]benzoate.
What is the SMILES notation for methyl 4-[2-(4-methylphenyl)-1H-indol-3-yl]benzoate?
The canonical SMILES for methyl 4-[2-(4-methylphenyl)-1H-indol-3-yl]benzoate is COC(=O)c1ccc(-c2c(-c3ccc(C)cc3)[nH]c3ccccc23)cc1.
What is the InChIKey of methyl 4-[2-(4-methylphenyl)-1H-indol-3-yl]benzoate?
The InChIKey is CEWHVIRYGWIXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO2/c1-15-7-9-17(10-8-15)22-21(19-5-3-4-6-20(19)24-22)16-11-13-18(14-12-16)23(25)26-2/h3-14,24H,1-2H3.
What are the key properties of methyl 4-[2-(4-methylphenyl)-1H-indol-3-yl]benzoate?
methyl 4-[2-(4-methylphenyl)-1H-indol-3-yl]benzoate has a molecular weight of 341.41 g/mol, XLogP of 5.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(4-methylphenyl)-1H-indol-3-yl]benzoate is sourced from PubChem (CID 15528443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).