2-(1-methylindol-5-yl)-3-(2-phenylethynyl)benzoic acid

C24H17NO2 — CID 118078380

IUPAC2-(1-methylindol-5-yl)-3-(2-phenylethynyl)benzoic acid
SMILESCn1ccc2cc(-c3c(C#Cc4ccccc4)cccc3C(=O)O)ccc21
InChIInChI=1S/C24H17NO2/c1-25-15-14-19-16-20(12-13-22(19)25)23-18(8-5-9-21(23)24(26)27)11-10-17-6-3-2-4-7-17/h2-9,12-16H,1H3,(H,26,27)
InChIKeyNCIZOXCZQYSNCK-UHFFFAOYSA-N
MW351.41 g/mol
LogP4.94
Rot. Bonds2

About 2-(1-methylindol-5-yl)-3-(2-phenylethynyl)benzoic acid

2-(1-methylindol-5-yl)-3-(2-phenylethynyl)benzoic acid (PubChem CID 118078380) has the molecular formula C24H17NO2 and a molecular weight of 351.41 g/mol. Its IUPAC name is 2-(1-methylindol-5-yl)-3-(2-phenylethynyl)benzoic acid.

Molecular Properties

Compound Name2-(1-methylindol-5-yl)-3-(2-phenylethynyl)benzoic acid
PubChem CID118078380
Molecular FormulaC24H17NO2
Molecular Weight351.41 g/mol
Exact Mass351.13
IUPAC Name2-(1-methylindol-5-yl)-3-(2-phenylethynyl)benzoic acid
SMILESCn1ccc2cc(-c3c(C#Cc4ccccc4)cccc3C(=O)O)ccc21
InChIInChI=1S/C24H17NO2/c1-25-15-14-19-16-20(12-13-22(19)25)23-18(8-5-9-21(23)24(26)27)11-10-17-6-3-2-4-7-17/h2-9,12-16H,1H3,(H,26,27)
InChIKeyNCIZOXCZQYSNCK-UHFFFAOYSA-N
XLogP4.94
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylindol-5-yl)-3-(2-phenylethynyl)benzoic acid?
The IUPAC name of 2-(1-methylindol-5-yl)-3-(2-phenylethynyl)benzoic acid (CID 118078380) is 2-(1-methylindol-5-yl)-3-(2-phenylethynyl)benzoic acid.
What is the SMILES notation for 2-(1-methylindol-5-yl)-3-(2-phenylethynyl)benzoic acid?
The canonical SMILES for 2-(1-methylindol-5-yl)-3-(2-phenylethynyl)benzoic acid is Cn1ccc2cc(-c3c(C#Cc4ccccc4)cccc3C(=O)O)ccc21.
What is the InChIKey of 2-(1-methylindol-5-yl)-3-(2-phenylethynyl)benzoic acid?
The InChIKey is NCIZOXCZQYSNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17NO2/c1-25-15-14-19-16-20(12-13-22(19)25)23-18(8-5-9-21(23)24(26)27)11-10-17-6-3-2-4-7-17/h2-9,12-16H,1H3,(H,26,27).
What are the key properties of 2-(1-methylindol-5-yl)-3-(2-phenylethynyl)benzoic acid?
2-(1-methylindol-5-yl)-3-(2-phenylethynyl)benzoic acid has a molecular weight of 351.41 g/mol, XLogP of 4.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylindol-5-yl)-3-(2-phenylethynyl)benzoic acid is sourced from PubChem (CID 118078380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).