3-[2-[4-(2-hydroxypropan-2-yl)phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid

C26H21NO3 — CID 122688551

IUPAC3-[2-[4-(2-hydroxypropan-2-yl)phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid
SMILESCC(C)(O)c1ccc(C#Cc2cccc(C(=O)O)c2-c2ccc3cc[nH]c3c2)cc1
InChIInChI=1S/C26H21NO3/c1-26(2,30)21-12-7-17(8-13-21)6-9-19-4-3-5-22(25(28)29)24(19)20-11-10-18-14-15-27-23(18)16-20/h3-5,7-8,10-16,27,30H,1-2H3,(H,28,29)
InChIKeyCHEGYYFVXNSVQV-UHFFFAOYSA-N
MW395.46 g/mol
LogP5.16
Rot. Bonds3

About 3-[2-[4-(2-hydroxypropan-2-yl)phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid

3-[2-[4-(2-hydroxypropan-2-yl)phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid (PubChem CID 122688551) has the molecular formula C26H21NO3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 3-[2-[4-(2-hydroxypropan-2-yl)phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid.

Molecular Properties

Compound Name3-[2-[4-(2-hydroxypropan-2-yl)phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid
PubChem CID122688551
Molecular FormulaC26H21NO3
Molecular Weight395.46 g/mol
Exact Mass395.15
IUPAC Name3-[2-[4-(2-hydroxypropan-2-yl)phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid
SMILESCC(C)(O)c1ccc(C#Cc2cccc(C(=O)O)c2-c2ccc3cc[nH]c3c2)cc1
InChIInChI=1S/C26H21NO3/c1-26(2,30)21-12-7-17(8-13-21)6-9-19-4-3-5-22(25(28)29)24(19)20-11-10-18-14-15-27-23(18)16-20/h3-5,7-8,10-16,27,30H,1-2H3,(H,28,29)
InChIKeyCHEGYYFVXNSVQV-UHFFFAOYSA-N
XLogP5.16
TPSA73.32 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.46
LogP ≤ 55.16
H-Bond Donors ≤ 53
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 3-[2-[4-(2-hydroxypropan-2-yl)phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid?
The IUPAC name of 3-[2-[4-(2-hydroxypropan-2-yl)phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid (CID 122688551) is 3-[2-[4-(2-hydroxypropan-2-yl)phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid.
What is the SMILES notation for 3-[2-[4-(2-hydroxypropan-2-yl)phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid?
The canonical SMILES for 3-[2-[4-(2-hydroxypropan-2-yl)phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid is CC(C)(O)c1ccc(C#Cc2cccc(C(=O)O)c2-c2ccc3cc[nH]c3c2)cc1.
What is the InChIKey of 3-[2-[4-(2-hydroxypropan-2-yl)phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid?
The InChIKey is CHEGYYFVXNSVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO3/c1-26(2,30)21-12-7-17(8-13-21)6-9-19-4-3-5-22(25(28)29)24(19)20-11-10-18-14-15-27-23(18)16-20/h3-5,7-8,10-16,27,30H,1-2H3,(H,28,29).
What are the key properties of 3-[2-[4-(2-hydroxypropan-2-yl)phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid?
3-[2-[4-(2-hydroxypropan-2-yl)phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid has a molecular weight of 395.46 g/mol, XLogP of 5.16, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(2-hydroxypropan-2-yl)phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid is sourced from PubChem (CID 122688551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).