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

C19H16N2O4 — CID 58437233

IUPAC4-(3-cyano-6-propoxyindol-1-yl)-2-hydroxybenzoic acid
SMILESCCCOc1ccc2c(C#N)cn(-c3ccc(C(=O)O)c(O)c3)c2c1
InChIInChI=1S/C19H16N2O4/c1-2-7-25-14-4-6-15-12(10-20)11-21(17(15)9-14)13-3-5-16(19(23)24)18(22)8-13/h3-6,8-9,11,22H,2,7H2,1H3,(H,23,24)
InChIKeyVZLASQYUEXSUNA-UHFFFAOYSA-N
MW336.35 g/mol
LogP3.69
Rot. Bonds5

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

4-(3-cyano-6-propoxyindol-1-yl)-2-hydroxybenzoic acid (PubChem CID 58437233) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is 4-(3-cyano-6-propoxyindol-1-yl)-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-(3-cyano-6-propoxyindol-1-yl)-2-hydroxybenzoic acid
PubChem CID58437233
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Name4-(3-cyano-6-propoxyindol-1-yl)-2-hydroxybenzoic acid
SMILESCCCOc1ccc2c(C#N)cn(-c3ccc(C(=O)O)c(O)c3)c2c1
InChIInChI=1S/C19H16N2O4/c1-2-7-25-14-4-6-15-12(10-20)11-21(17(15)9-14)13-3-5-16(19(23)24)18(22)8-13/h3-6,8-9,11,22H,2,7H2,1H3,(H,23,24)
InChIKeyVZLASQYUEXSUNA-UHFFFAOYSA-N
XLogP3.69
TPSA95.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.69
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-propoxyindol-1-yl)-2-hydroxybenzoic acid?
The IUPAC name of 4-(3-cyano-6-propoxyindol-1-yl)-2-hydroxybenzoic acid (CID 58437233) is 4-(3-cyano-6-propoxyindol-1-yl)-2-hydroxybenzoic acid.
What is the SMILES notation for 4-(3-cyano-6-propoxyindol-1-yl)-2-hydroxybenzoic acid?
The canonical SMILES for 4-(3-cyano-6-propoxyindol-1-yl)-2-hydroxybenzoic acid is CCCOc1ccc2c(C#N)cn(-c3ccc(C(=O)O)c(O)c3)c2c1.
What is the InChIKey of 4-(3-cyano-6-propoxyindol-1-yl)-2-hydroxybenzoic acid?
The InChIKey is VZLASQYUEXSUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4/c1-2-7-25-14-4-6-15-12(10-20)11-21(17(15)9-14)13-3-5-16(19(23)24)18(22)8-13/h3-6,8-9,11,22H,2,7H2,1H3,(H,23,24).
What are the key properties of 4-(3-cyano-6-propoxyindol-1-yl)-2-hydroxybenzoic acid?
4-(3-cyano-6-propoxyindol-1-yl)-2-hydroxybenzoic acid has a molecular weight of 336.35 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyano-6-propoxyindol-1-yl)-2-hydroxybenzoic acid is sourced from PubChem (CID 58437233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).