4-(6-butoxy-3-cyanoindol-1-yl)-2-hydroxybenzoic acid

C20H18N2O4 — CID 58437329

IUPAC4-(6-butoxy-3-cyanoindol-1-yl)-2-hydroxybenzoic acid
SMILESCCCCOc1ccc2c(C#N)cn(-c3ccc(C(=O)O)c(O)c3)c2c1
InChIInChI=1S/C20H18N2O4/c1-2-3-8-26-15-5-7-16-13(11-21)12-22(18(16)10-15)14-4-6-17(20(24)25)19(23)9-14/h4-7,9-10,12,23H,2-3,8H2,1H3,(H,24,25)
InChIKeyUPAACPVGWMXYHG-UHFFFAOYSA-N
MW350.37 g/mol
LogP4.08
Rot. Bonds6

About 4-(6-butoxy-3-cyanoindol-1-yl)-2-hydroxybenzoic acid

4-(6-butoxy-3-cyanoindol-1-yl)-2-hydroxybenzoic acid (PubChem CID 58437329) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is 4-(6-butoxy-3-cyanoindol-1-yl)-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-(6-butoxy-3-cyanoindol-1-yl)-2-hydroxybenzoic acid
PubChem CID58437329
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Name4-(6-butoxy-3-cyanoindol-1-yl)-2-hydroxybenzoic acid
SMILESCCCCOc1ccc2c(C#N)cn(-c3ccc(C(=O)O)c(O)c3)c2c1
InChIInChI=1S/C20H18N2O4/c1-2-3-8-26-15-5-7-16-13(11-21)12-22(18(16)10-15)14-4-6-17(20(24)25)19(23)9-14/h4-7,9-10,12,23H,2-3,8H2,1H3,(H,24,25)
InChIKeyUPAACPVGWMXYHG-UHFFFAOYSA-N
XLogP4.08
TPSA95.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(6-butoxy-3-cyanoindol-1-yl)-2-hydroxybenzoic acid?
The IUPAC name of 4-(6-butoxy-3-cyanoindol-1-yl)-2-hydroxybenzoic acid (CID 58437329) is 4-(6-butoxy-3-cyanoindol-1-yl)-2-hydroxybenzoic acid.
What is the SMILES notation for 4-(6-butoxy-3-cyanoindol-1-yl)-2-hydroxybenzoic acid?
The canonical SMILES for 4-(6-butoxy-3-cyanoindol-1-yl)-2-hydroxybenzoic acid is CCCCOc1ccc2c(C#N)cn(-c3ccc(C(=O)O)c(O)c3)c2c1.
What is the InChIKey of 4-(6-butoxy-3-cyanoindol-1-yl)-2-hydroxybenzoic acid?
The InChIKey is UPAACPVGWMXYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-2-3-8-26-15-5-7-16-13(11-21)12-22(18(16)10-15)14-4-6-17(20(24)25)19(23)9-14/h4-7,9-10,12,23H,2-3,8H2,1H3,(H,24,25).
What are the key properties of 4-(6-butoxy-3-cyanoindol-1-yl)-2-hydroxybenzoic acid?
4-(6-butoxy-3-cyanoindol-1-yl)-2-hydroxybenzoic acid has a molecular weight of 350.37 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-butoxy-3-cyanoindol-1-yl)-2-hydroxybenzoic acid is sourced from PubChem (CID 58437329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).