4-[3-cyano-5-(2-methylpropoxy)indol-1-yl]-2-hydroxybenzoic acid

C20H18N2O4 — CID 58437290

IUPAC4-[3-cyano-5-(2-methylpropoxy)indol-1-yl]-2-hydroxybenzoic acid
SMILESCC(C)COc1ccc2c(c1)c(C#N)cn2-c1ccc(C(=O)O)c(O)c1
InChIInChI=1S/C20H18N2O4/c1-12(2)11-26-15-4-6-18-17(8-15)13(9-21)10-22(18)14-3-5-16(20(24)25)19(23)7-14/h3-8,10,12,23H,11H2,1-2H3,(H,24,25)
InChIKeyBRZWMRONDDLIIX-UHFFFAOYSA-N
MW350.37 g/mol
LogP3.94
Rot. Bonds5

About 4-[3-cyano-5-(2-methylpropoxy)indol-1-yl]-2-hydroxybenzoic acid

4-[3-cyano-5-(2-methylpropoxy)indol-1-yl]-2-hydroxybenzoic acid (PubChem CID 58437290) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is 4-[3-cyano-5-(2-methylpropoxy)indol-1-yl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[3-cyano-5-(2-methylpropoxy)indol-1-yl]-2-hydroxybenzoic acid
PubChem CID58437290
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Name4-[3-cyano-5-(2-methylpropoxy)indol-1-yl]-2-hydroxybenzoic acid
SMILESCC(C)COc1ccc2c(c1)c(C#N)cn2-c1ccc(C(=O)O)c(O)c1
InChIInChI=1S/C20H18N2O4/c1-12(2)11-26-15-4-6-18-17(8-15)13(9-21)10-22(18)14-3-5-16(20(24)25)19(23)7-14/h3-8,10,12,23H,11H2,1-2H3,(H,24,25)
InChIKeyBRZWMRONDDLIIX-UHFFFAOYSA-N
XLogP3.94
TPSA95.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[3-cyano-5-(2-methylpropoxy)indol-1-yl]-2-hydroxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-cyano-5-(2-methylpropoxy)indol-1-yl]-2-hydroxybenzoic acid?
The IUPAC name of 4-[3-cyano-5-(2-methylpropoxy)indol-1-yl]-2-hydroxybenzoic acid (CID 58437290) is 4-[3-cyano-5-(2-methylpropoxy)indol-1-yl]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[3-cyano-5-(2-methylpropoxy)indol-1-yl]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[3-cyano-5-(2-methylpropoxy)indol-1-yl]-2-hydroxybenzoic acid is CC(C)COc1ccc2c(c1)c(C#N)cn2-c1ccc(C(=O)O)c(O)c1.
What is the InChIKey of 4-[3-cyano-5-(2-methylpropoxy)indol-1-yl]-2-hydroxybenzoic acid?
The InChIKey is BRZWMRONDDLIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-12(2)11-26-15-4-6-18-17(8-15)13(9-21)10-22(18)14-3-5-16(20(24)25)19(23)7-14/h3-8,10,12,23H,11H2,1-2H3,(H,24,25).
What are the key properties of 4-[3-cyano-5-(2-methylpropoxy)indol-1-yl]-2-hydroxybenzoic acid?
4-[3-cyano-5-(2-methylpropoxy)indol-1-yl]-2-hydroxybenzoic acid has a molecular weight of 350.37 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-cyano-5-(2-methylpropoxy)indol-1-yl]-2-hydroxybenzoic acid is sourced from PubChem (CID 58437290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).