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

C17H12N2O4 — CID 58437318

IUPAC4-(3-cyano-6-methoxyindol-1-yl)-2-hydroxybenzoic acid
SMILESCOc1ccc2c(C#N)cn(-c3ccc(C(=O)O)c(O)c3)c2c1
InChIInChI=1S/C17H12N2O4/c1-23-12-3-5-13-10(8-18)9-19(15(13)7-12)11-2-4-14(17(21)22)16(20)6-11/h2-7,9,20H,1H3,(H,21,22)
InChIKeyZGLIWOVZFQAGMW-UHFFFAOYSA-N
MW308.29 g/mol
LogP2.91
Rot. Bonds3

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

4-(3-cyano-6-methoxyindol-1-yl)-2-hydroxybenzoic acid (PubChem CID 58437318) has the molecular formula C17H12N2O4 and a molecular weight of 308.29 g/mol. Its IUPAC name is 4-(3-cyano-6-methoxyindol-1-yl)-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-(3-cyano-6-methoxyindol-1-yl)-2-hydroxybenzoic acid
PubChem CID58437318
Molecular FormulaC17H12N2O4
Molecular Weight308.29 g/mol
Exact Mass308.08
IUPAC Name4-(3-cyano-6-methoxyindol-1-yl)-2-hydroxybenzoic acid
SMILESCOc1ccc2c(C#N)cn(-c3ccc(C(=O)O)c(O)c3)c2c1
InChIInChI=1S/C17H12N2O4/c1-23-12-3-5-13-10(8-18)9-19(15(13)7-12)11-2-4-14(17(21)22)16(20)6-11/h2-7,9,20H,1H3,(H,21,22)
InChIKeyZGLIWOVZFQAGMW-UHFFFAOYSA-N
XLogP2.91
TPSA95.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 52.91
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-methoxyindol-1-yl)-2-hydroxybenzoic acid?
The IUPAC name of 4-(3-cyano-6-methoxyindol-1-yl)-2-hydroxybenzoic acid (CID 58437318) is 4-(3-cyano-6-methoxyindol-1-yl)-2-hydroxybenzoic acid.
What is the SMILES notation for 4-(3-cyano-6-methoxyindol-1-yl)-2-hydroxybenzoic acid?
The canonical SMILES for 4-(3-cyano-6-methoxyindol-1-yl)-2-hydroxybenzoic acid is COc1ccc2c(C#N)cn(-c3ccc(C(=O)O)c(O)c3)c2c1.
What is the InChIKey of 4-(3-cyano-6-methoxyindol-1-yl)-2-hydroxybenzoic acid?
The InChIKey is ZGLIWOVZFQAGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O4/c1-23-12-3-5-13-10(8-18)9-19(15(13)7-12)11-2-4-14(17(21)22)16(20)6-11/h2-7,9,20H,1H3,(H,21,22).
What are the key properties of 4-(3-cyano-6-methoxyindol-1-yl)-2-hydroxybenzoic acid?
4-(3-cyano-6-methoxyindol-1-yl)-2-hydroxybenzoic acid has a molecular weight of 308.29 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyano-6-methoxyindol-1-yl)-2-hydroxybenzoic acid is sourced from PubChem (CID 58437318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).