4-(3-cyano-5-hydroxy-6-methylindol-1-yl)-2-hydroxybenzoic acid

C17H12N2O4 — CID 58437302

IUPAC4-(3-cyano-5-hydroxy-6-methylindol-1-yl)-2-hydroxybenzoic acid
SMILESCc1cc2c(cc1O)c(C#N)cn2-c1ccc(C(=O)O)c(O)c1
InChIInChI=1S/C17H12N2O4/c1-9-4-14-13(6-15(9)20)10(7-18)8-19(14)11-2-3-12(17(22)23)16(21)5-11/h2-6,8,20-21H,1H3,(H,22,23)
InChIKeyYOVWXYCDUSHISA-UHFFFAOYSA-N
MW308.29 g/mol
LogP2.92
Rot. Bonds2

About 4-(3-cyano-5-hydroxy-6-methylindol-1-yl)-2-hydroxybenzoic acid

4-(3-cyano-5-hydroxy-6-methylindol-1-yl)-2-hydroxybenzoic acid (PubChem CID 58437302) has the molecular formula C17H12N2O4 and a molecular weight of 308.29 g/mol. Its IUPAC name is 4-(3-cyano-5-hydroxy-6-methylindol-1-yl)-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-(3-cyano-5-hydroxy-6-methylindol-1-yl)-2-hydroxybenzoic acid
PubChem CID58437302
Molecular FormulaC17H12N2O4
Molecular Weight308.29 g/mol
Exact Mass308.08
IUPAC Name4-(3-cyano-5-hydroxy-6-methylindol-1-yl)-2-hydroxybenzoic acid
SMILESCc1cc2c(cc1O)c(C#N)cn2-c1ccc(C(=O)O)c(O)c1
InChIInChI=1S/C17H12N2O4/c1-9-4-14-13(6-15(9)20)10(7-18)8-19(14)11-2-3-12(17(22)23)16(21)5-11/h2-6,8,20-21H,1H3,(H,22,23)
InChIKeyYOVWXYCDUSHISA-UHFFFAOYSA-N
XLogP2.92
TPSA106.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-cyanoindol-1-yl)-2-hydroxybenzoic acid
CID 58437243
4-(3-cyano-5-fluoroindol-1-yl)-2-hydroxybenzoic acid
CID 25020793
4-(3-cyano-5-phenylindol-1-yl)-2-hydroxybenzoic acid
CID 58437277
4-(4-cyano-2-methylthieno[2,3-b]pyrrol-6-yl)-2-hydroxybenzoic acid
CID 71532209
methyl 4-[3-cyano-5-(2-methoxyethoxy)-6-methylindol-1-yl]-2-hydroxybenzoate
CID 145493914
4-[3-cyano-6-(3-hydroxypropoxy)indol-1-yl]-2-hydroxybenzoic acid
CID 58437404
ethyl 4-(3-cyano-5,6-difluoroindol-1-yl)-2-hydroxybenzoate
CID 58437226
4-(3-cyano-6-fluoro-5-hydroxyindol-1-yl)benzoic acid
CID 58437488
4-(3-cyanoindol-1-yl)-2-hydroxybenzamide
CID 141458608
4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-hydroxybenzoic acid
CID 168511718
4-(3-cyanoindol-1-yl)-2-methoxybenzoic acid
CID 58437505
5,6-dihydroxy-1-(4-methoxyphenyl)indole-3-carbonitrile
CID 71176607

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyano-5-hydroxy-6-methylindol-1-yl)-2-hydroxybenzoic acid?
The IUPAC name of 4-(3-cyano-5-hydroxy-6-methylindol-1-yl)-2-hydroxybenzoic acid (CID 58437302) is 4-(3-cyano-5-hydroxy-6-methylindol-1-yl)-2-hydroxybenzoic acid.
What is the SMILES notation for 4-(3-cyano-5-hydroxy-6-methylindol-1-yl)-2-hydroxybenzoic acid?
The canonical SMILES for 4-(3-cyano-5-hydroxy-6-methylindol-1-yl)-2-hydroxybenzoic acid is Cc1cc2c(cc1O)c(C#N)cn2-c1ccc(C(=O)O)c(O)c1.
What is the InChIKey of 4-(3-cyano-5-hydroxy-6-methylindol-1-yl)-2-hydroxybenzoic acid?
The InChIKey is YOVWXYCDUSHISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O4/c1-9-4-14-13(6-15(9)20)10(7-18)8-19(14)11-2-3-12(17(22)23)16(21)5-11/h2-6,8,20-21H,1H3,(H,22,23).
What are the key properties of 4-(3-cyano-5-hydroxy-6-methylindol-1-yl)-2-hydroxybenzoic acid?
4-(3-cyano-5-hydroxy-6-methylindol-1-yl)-2-hydroxybenzoic acid has a molecular weight of 308.29 g/mol, XLogP of 2.92, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyano-5-hydroxy-6-methylindol-1-yl)-2-hydroxybenzoic acid is sourced from PubChem (CID 58437302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).