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

5-methyl-1H-indole-2-carboxylic acid
CID 259188
Clausine E
CID 5315951
2,3,4,9-tetrahydro-1H-carbazole-6-carboxylic acid
CID 729801
3H-Benzo[e]indole-2-carboxylic acid
CID 354966
5-Hydroxyindole-2-carboxylic acid
CID 88958
3-(3-(Naphthalen-1-yloxy)propyl)-1H-indole-2-carboxylic acid
CID 25100119
5-phenoxy-1H-indole-2-carboxylic acid
CID 4270371
3-(2-Carboxyindol-3-yl)propionic acid
CID 169313
1-Hydroxy-9H-carbazole-3-carbaldehyde
CID 611174
3-phenyl-1H-indole-2-carboxylic acid
CID 2763657
5-Ethyl-2-indolecarboxylic acid
CID 269697
7-Methyl-1H-indole-2-carboxylic acid
CID 3296119

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).