methyl 2-(4-methylphenyl)-3-phenyl-1H-indole-6-carboxylate

C23H19NO2 — CID 102257075

IUPACmethyl 2-(4-methylphenyl)-3-phenyl-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(-c3ccccc3)c(-c3ccc(C)cc3)[nH]c2c1
InChIInChI=1S/C23H19NO2/c1-15-8-10-17(11-9-15)22-21(16-6-4-3-5-7-16)19-13-12-18(23(25)26-2)14-20(19)24-22/h3-14,24H,1-2H3
InChIKeyBIDPLGUCJWVOEH-UHFFFAOYSA-N
MW341.41 g/mol
LogP5.60
Rot. Bonds3

About methyl 2-(4-methylphenyl)-3-phenyl-1H-indole-6-carboxylate

methyl 2-(4-methylphenyl)-3-phenyl-1H-indole-6-carboxylate (PubChem CID 102257075) has the molecular formula C23H19NO2 and a molecular weight of 341.41 g/mol. Its IUPAC name is methyl 2-(4-methylphenyl)-3-phenyl-1H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-methylphenyl)-3-phenyl-1H-indole-6-carboxylate
PubChem CID102257075
Molecular FormulaC23H19NO2
Molecular Weight341.41 g/mol
Exact Mass341.14
IUPAC Namemethyl 2-(4-methylphenyl)-3-phenyl-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(-c3ccccc3)c(-c3ccc(C)cc3)[nH]c2c1
InChIInChI=1S/C23H19NO2/c1-15-8-10-17(11-9-15)22-21(16-6-4-3-5-7-16)19-13-12-18(23(25)26-2)14-20(19)24-22/h3-14,24H,1-2H3
InChIKeyBIDPLGUCJWVOEH-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 indole-3-carboxylate
CID 589098
Methyl Carbazole-3-Carboxylate
CID 504069
Caulerpin
CID 5326018
methyl 1H-indole-4-carboxylate
CID 2733668
2-phenyl-1H-indole-6-carboxylic acid
CID 826252
2-(1H-indol-2-yl)benzoic acid
CID 711638
2,3-diphenyl-1H-indole-7-carboxylic acid
CID 5003498
Methyl indole-6-carboxylate
CID 639844
US10266491, Example 4
CID 130362493
ERalpha degrader-2
CID 135230895
4-[(E)-2-[(6E)-6-[(2-hydroxy-1H-indol-3-yl)methylidene]indazol-3-yl]ethenyl]benzoic acid
CID 135988944
3-Cyclohexyl-1-methyl-2-phenyl-indole-6-carboxylic acid
CID 514257

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methylphenyl)-3-phenyl-1H-indole-6-carboxylate?
The IUPAC name of methyl 2-(4-methylphenyl)-3-phenyl-1H-indole-6-carboxylate (CID 102257075) is methyl 2-(4-methylphenyl)-3-phenyl-1H-indole-6-carboxylate.
What is the SMILES notation for methyl 2-(4-methylphenyl)-3-phenyl-1H-indole-6-carboxylate?
The canonical SMILES for methyl 2-(4-methylphenyl)-3-phenyl-1H-indole-6-carboxylate is COC(=O)c1ccc2c(-c3ccccc3)c(-c3ccc(C)cc3)[nH]c2c1.
What is the InChIKey of methyl 2-(4-methylphenyl)-3-phenyl-1H-indole-6-carboxylate?
The InChIKey is BIDPLGUCJWVOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO2/c1-15-8-10-17(11-9-15)22-21(16-6-4-3-5-7-16)19-13-12-18(23(25)26-2)14-20(19)24-22/h3-14,24H,1-2H3.
What are the key properties of methyl 2-(4-methylphenyl)-3-phenyl-1H-indole-6-carboxylate?
methyl 2-(4-methylphenyl)-3-phenyl-1H-indole-6-carboxylate 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 2-(4-methylphenyl)-3-phenyl-1H-indole-6-carboxylate is sourced from PubChem (CID 102257075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).