3-(3-formyl-1H-indol-5-yl)benzoic acid

C16H11NO3 — CID 4186391

IUPAC3-(3-formyl-1H-indol-5-yl)benzoic acid
SMILESO=Cc1c[nH]c2ccc(-c3cccc(C(=O)O)c3)cc12
InChIInChI=1S/C16H11NO3/c18-9-13-8-17-15-5-4-11(7-14(13)15)10-2-1-3-12(6-10)16(19)20/h1-9,17H,(H,19,20)
InChIKeyYHMLBPWLFBCSPG-UHFFFAOYSA-N
MW265.27 g/mol
LogP3.35
Rot. Bonds3

About 3-(3-formyl-1H-indol-5-yl)benzoic acid

3-(3-formyl-1H-indol-5-yl)benzoic acid (PubChem CID 4186391) has the molecular formula C16H11NO3 and a molecular weight of 265.27 g/mol. Its IUPAC name is 3-(3-formyl-1H-indol-5-yl)benzoic acid.

Molecular Properties

Compound Name3-(3-formyl-1H-indol-5-yl)benzoic acid
PubChem CID4186391
Molecular FormulaC16H11NO3
Molecular Weight265.27 g/mol
Exact Mass265.07
IUPAC Name3-(3-formyl-1H-indol-5-yl)benzoic acid
SMILESO=Cc1c[nH]c2ccc(-c3cccc(C(=O)O)c3)cc12
InChIInChI=1S/C16H11NO3/c18-9-13-8-17-15-5-4-11(7-14(13)15)10-2-1-3-12(6-10)16(19)20/h1-9,17H,(H,19,20)
InChIKeyYHMLBPWLFBCSPG-UHFFFAOYSA-N
XLogP3.35
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-formyl-1H-indol-5-yl)benzoic acid?
The IUPAC name of 3-(3-formyl-1H-indol-5-yl)benzoic acid (CID 4186391) is 3-(3-formyl-1H-indol-5-yl)benzoic acid.
What is the SMILES notation for 3-(3-formyl-1H-indol-5-yl)benzoic acid?
The canonical SMILES for 3-(3-formyl-1H-indol-5-yl)benzoic acid is O=Cc1c[nH]c2ccc(-c3cccc(C(=O)O)c3)cc12.
What is the InChIKey of 3-(3-formyl-1H-indol-5-yl)benzoic acid?
The InChIKey is YHMLBPWLFBCSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO3/c18-9-13-8-17-15-5-4-11(7-14(13)15)10-2-1-3-12(6-10)16(19)20/h1-9,17H,(H,19,20).
What are the key properties of 3-(3-formyl-1H-indol-5-yl)benzoic acid?
3-(3-formyl-1H-indol-5-yl)benzoic acid has a molecular weight of 265.27 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-formyl-1H-indol-5-yl)benzoic acid is sourced from PubChem (CID 4186391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).