5-[2-carboxy-6-[2-(3-hydroxyphenyl)ethynyl]phenyl]-1H-indole-2-carboxylic acid

C24H15NO5 — CID 118078114

IUPAC5-[2-carboxy-6-[2-(3-hydroxyphenyl)ethynyl]phenyl]-1H-indole-2-carboxylic acid
SMILESO=C(O)c1cc2cc(-c3c(C#Cc4cccc(O)c4)cccc3C(=O)O)ccc2[nH]1
InChIInChI=1S/C24H15NO5/c26-18-5-1-3-14(11-18)7-8-15-4-2-6-19(23(27)28)22(15)16-9-10-20-17(12-16)13-21(25-20)24(29)30/h1-6,9-13,25-26H,(H,27,28)(H,29,30)
InChIKeyLTSOASTVTSVPHA-UHFFFAOYSA-N
MW397.39 g/mol
LogP4.34
Rot. Bonds3

About 5-[2-carboxy-6-[2-(3-hydroxyphenyl)ethynyl]phenyl]-1H-indole-2-carboxylic acid

5-[2-carboxy-6-[2-(3-hydroxyphenyl)ethynyl]phenyl]-1H-indole-2-carboxylic acid (PubChem CID 118078114) has the molecular formula C24H15NO5 and a molecular weight of 397.39 g/mol. Its IUPAC name is 5-[2-carboxy-6-[2-(3-hydroxyphenyl)ethynyl]phenyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-carboxy-6-[2-(3-hydroxyphenyl)ethynyl]phenyl]-1H-indole-2-carboxylic acid
PubChem CID118078114
Molecular FormulaC24H15NO5
Molecular Weight397.39 g/mol
Exact Mass397.10
IUPAC Name5-[2-carboxy-6-[2-(3-hydroxyphenyl)ethynyl]phenyl]-1H-indole-2-carboxylic acid
SMILESO=C(O)c1cc2cc(-c3c(C#Cc4cccc(O)c4)cccc3C(=O)O)ccc2[nH]1
InChIInChI=1S/C24H15NO5/c26-18-5-1-3-14(11-18)7-8-15-4-2-6-19(23(27)28)22(15)16-9-10-20-17(12-16)13-21(25-20)24(29)30/h1-6,9-13,25-26H,(H,27,28)(H,29,30)
InChIKeyLTSOASTVTSVPHA-UHFFFAOYSA-N
XLogP4.34
TPSA110.62 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 54.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-benzofuran-5-yl)-3-(2-phenylethynyl)benzoic acid
CID 118078493
2-(1-methylindol-5-yl)-3-(2-phenylethynyl)benzoic acid
CID 118078380
2-(1H-indol-6-yl)-3-[2-(3-sulfamoylphenyl)ethynyl]benzoic acid
CID 122688718
2-(1H-indol-5-yl)-3-[2-[4-(oxan-4-yloxy)phenyl]ethynyl]benzoic acid
CID 122688755
3-(2-phenylethynyl)-2-(1H-pyrazol-4-yl)benzoic acid
CID 118078273
2-(1H-indol-6-yl)-3-[2-[3-(methanesulfinamido)phenyl]ethynyl]benzoic acid
CID 141455280
3-[2-[3-hydroxy-4-(morpholine-4-carbonyl)phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid
CID 122688653
3-[2-[4-(2-hydroxypropan-2-yl)phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid
CID 122688551
2-(6-hydroxynaphthalen-2-yl)-3-methoxybenzoic acid
CID 123626157
2-(3-ethynylphenyl)benzene-1,3-dicarboxylic acid
CID 150178179
2-(6-methoxy-3-pyridinyl)-3-(2-phenylethynyl)benzoic acid
CID 118078238
6-(4-hydroxyphenyl)-1H-indole-2-carboxylic acid
CID 39232374

Frequently Asked Questions

What is the IUPAC name of 5-[2-carboxy-6-[2-(3-hydroxyphenyl)ethynyl]phenyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 5-[2-carboxy-6-[2-(3-hydroxyphenyl)ethynyl]phenyl]-1H-indole-2-carboxylic acid (CID 118078114) is 5-[2-carboxy-6-[2-(3-hydroxyphenyl)ethynyl]phenyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-[2-carboxy-6-[2-(3-hydroxyphenyl)ethynyl]phenyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-[2-carboxy-6-[2-(3-hydroxyphenyl)ethynyl]phenyl]-1H-indole-2-carboxylic acid is O=C(O)c1cc2cc(-c3c(C#Cc4cccc(O)c4)cccc3C(=O)O)ccc2[nH]1.
What is the InChIKey of 5-[2-carboxy-6-[2-(3-hydroxyphenyl)ethynyl]phenyl]-1H-indole-2-carboxylic acid?
The InChIKey is LTSOASTVTSVPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15NO5/c26-18-5-1-3-14(11-18)7-8-15-4-2-6-19(23(27)28)22(15)16-9-10-20-17(12-16)13-21(25-20)24(29)30/h1-6,9-13,25-26H,(H,27,28)(H,29,30).
What are the key properties of 5-[2-carboxy-6-[2-(3-hydroxyphenyl)ethynyl]phenyl]-1H-indole-2-carboxylic acid?
5-[2-carboxy-6-[2-(3-hydroxyphenyl)ethynyl]phenyl]-1H-indole-2-carboxylic acid has a molecular weight of 397.39 g/mol, XLogP of 4.34, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-carboxy-6-[2-(3-hydroxyphenyl)ethynyl]phenyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 118078114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).