4-(7-tert-butyl-1-cyanoindolizin-3-yl)-2-hydroxybenzoic acid

C20H18N2O3 — CID 58056628

IUPAC4-(7-tert-butyl-1-cyanoindolizin-3-yl)-2-hydroxybenzoic acid
SMILESCC(C)(C)c1ccn2c(-c3ccc(C(=O)O)c(O)c3)cc(C#N)c2c1
InChIInChI=1S/C20H18N2O3/c1-20(2,3)14-6-7-22-16(8-13(11-21)17(22)10-14)12-4-5-15(19(24)25)18(23)9-12/h4-10,23H,1-3H3,(H,24,25)
InChIKeyAXOZWJZJQJUVFC-UHFFFAOYSA-N
MW334.38 g/mol
LogP4.18
Rot. Bonds2

About 4-(7-tert-butyl-1-cyanoindolizin-3-yl)-2-hydroxybenzoic acid

4-(7-tert-butyl-1-cyanoindolizin-3-yl)-2-hydroxybenzoic acid (PubChem CID 58056628) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is 4-(7-tert-butyl-1-cyanoindolizin-3-yl)-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-(7-tert-butyl-1-cyanoindolizin-3-yl)-2-hydroxybenzoic acid
PubChem CID58056628
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Name4-(7-tert-butyl-1-cyanoindolizin-3-yl)-2-hydroxybenzoic acid
SMILESCC(C)(C)c1ccn2c(-c3ccc(C(=O)O)c(O)c3)cc(C#N)c2c1
InChIInChI=1S/C20H18N2O3/c1-20(2,3)14-6-7-22-16(8-13(11-21)17(22)10-14)12-4-5-15(19(24)25)18(23)9-12/h4-10,23H,1-3H3,(H,24,25)
InChIKeyAXOZWJZJQJUVFC-UHFFFAOYSA-N
XLogP4.18
TPSA85.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(7-tert-butyl-1-cyanoindolizin-3-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-(7-tert-butyl-1-cyanoindolizin-3-yl)-2-hydroxybenzoic acid?
The IUPAC name of 4-(7-tert-butyl-1-cyanoindolizin-3-yl)-2-hydroxybenzoic acid (CID 58056628) is 4-(7-tert-butyl-1-cyanoindolizin-3-yl)-2-hydroxybenzoic acid.
What is the SMILES notation for 4-(7-tert-butyl-1-cyanoindolizin-3-yl)-2-hydroxybenzoic acid?
The canonical SMILES for 4-(7-tert-butyl-1-cyanoindolizin-3-yl)-2-hydroxybenzoic acid is CC(C)(C)c1ccn2c(-c3ccc(C(=O)O)c(O)c3)cc(C#N)c2c1.
What is the InChIKey of 4-(7-tert-butyl-1-cyanoindolizin-3-yl)-2-hydroxybenzoic acid?
The InChIKey is AXOZWJZJQJUVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-20(2,3)14-6-7-22-16(8-13(11-21)17(22)10-14)12-4-5-15(19(24)25)18(23)9-12/h4-10,23H,1-3H3,(H,24,25).
What are the key properties of 4-(7-tert-butyl-1-cyanoindolizin-3-yl)-2-hydroxybenzoic acid?
4-(7-tert-butyl-1-cyanoindolizin-3-yl)-2-hydroxybenzoic acid has a molecular weight of 334.38 g/mol, XLogP of 4.18, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-tert-butyl-1-cyanoindolizin-3-yl)-2-hydroxybenzoic acid is sourced from PubChem (CID 58056628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).