4-(3-cyano-6-ethoxyindol-1-yl)-2-hydroxybenzoic acid

C18H14N2O4 — CID 58437355

IUPAC4-(3-cyano-6-ethoxyindol-1-yl)-2-hydroxybenzoic acid
SMILESCCOc1ccc2c(C#N)cn(-c3ccc(C(=O)O)c(O)c3)c2c1
InChIInChI=1S/C18H14N2O4/c1-2-24-13-4-6-14-11(9-19)10-20(16(14)8-13)12-3-5-15(18(22)23)17(21)7-12/h3-8,10,21H,2H2,1H3,(H,22,23)
InChIKeyLILRTMSDGBVTJR-UHFFFAOYSA-N
MW322.32 g/mol
LogP3.30
Rot. Bonds4

About 4-(3-cyano-6-ethoxyindol-1-yl)-2-hydroxybenzoic acid

4-(3-cyano-6-ethoxyindol-1-yl)-2-hydroxybenzoic acid (PubChem CID 58437355) has the molecular formula C18H14N2O4 and a molecular weight of 322.32 g/mol. Its IUPAC name is 4-(3-cyano-6-ethoxyindol-1-yl)-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-(3-cyano-6-ethoxyindol-1-yl)-2-hydroxybenzoic acid
PubChem CID58437355
Molecular FormulaC18H14N2O4
Molecular Weight322.32 g/mol
Exact Mass322.10
IUPAC Name4-(3-cyano-6-ethoxyindol-1-yl)-2-hydroxybenzoic acid
SMILESCCOc1ccc2c(C#N)cn(-c3ccc(C(=O)O)c(O)c3)c2c1
InChIInChI=1S/C18H14N2O4/c1-2-24-13-4-6-14-11(9-19)10-20(16(14)8-13)12-3-5-15(18(22)23)17(21)7-12/h3-8,10,21H,2H2,1H3,(H,22,23)
InChIKeyLILRTMSDGBVTJR-UHFFFAOYSA-N
XLogP3.30
TPSA95.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-cyano-6-ethoxyindol-1-yl)-2-hydroxybenzoic acid?
The IUPAC name of 4-(3-cyano-6-ethoxyindol-1-yl)-2-hydroxybenzoic acid (CID 58437355) is 4-(3-cyano-6-ethoxyindol-1-yl)-2-hydroxybenzoic acid.
What is the SMILES notation for 4-(3-cyano-6-ethoxyindol-1-yl)-2-hydroxybenzoic acid?
The canonical SMILES for 4-(3-cyano-6-ethoxyindol-1-yl)-2-hydroxybenzoic acid is CCOc1ccc2c(C#N)cn(-c3ccc(C(=O)O)c(O)c3)c2c1.
What is the InChIKey of 4-(3-cyano-6-ethoxyindol-1-yl)-2-hydroxybenzoic acid?
The InChIKey is LILRTMSDGBVTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O4/c1-2-24-13-4-6-14-11(9-19)10-20(16(14)8-13)12-3-5-15(18(22)23)17(21)7-12/h3-8,10,21H,2H2,1H3,(H,22,23).
What are the key properties of 4-(3-cyano-6-ethoxyindol-1-yl)-2-hydroxybenzoic acid?
4-(3-cyano-6-ethoxyindol-1-yl)-2-hydroxybenzoic acid has a molecular weight of 322.32 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyano-6-ethoxyindol-1-yl)-2-hydroxybenzoic acid is sourced from PubChem (CID 58437355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).