4-[3-cyano-6-(3-hydroxypropoxy)indol-1-yl]-2-hydroxybenzoic acid

C19H16N2O5 — CID 58437404

IUPAC4-[3-cyano-6-(3-hydroxypropoxy)indol-1-yl]-2-hydroxybenzoic acid
SMILESN#Cc1cn(-c2ccc(C(=O)O)c(O)c2)c2cc(OCCCO)ccc12
InChIInChI=1S/C19H16N2O5/c20-10-12-11-21(13-2-4-16(19(24)25)18(23)8-13)17-9-14(3-5-15(12)17)26-7-1-6-22/h2-5,8-9,11,22-23H,1,6-7H2,(H,24,25)
InChIKeyOJKQUDJWZASQEJ-UHFFFAOYSA-N
MW352.35 g/mol
LogP2.67
Rot. Bonds6

About 4-[3-cyano-6-(3-hydroxypropoxy)indol-1-yl]-2-hydroxybenzoic acid

4-[3-cyano-6-(3-hydroxypropoxy)indol-1-yl]-2-hydroxybenzoic acid (PubChem CID 58437404) has the molecular formula C19H16N2O5 and a molecular weight of 352.35 g/mol. Its IUPAC name is 4-[3-cyano-6-(3-hydroxypropoxy)indol-1-yl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[3-cyano-6-(3-hydroxypropoxy)indol-1-yl]-2-hydroxybenzoic acid
PubChem CID58437404
Molecular FormulaC19H16N2O5
Molecular Weight352.35 g/mol
Exact Mass352.11
IUPAC Name4-[3-cyano-6-(3-hydroxypropoxy)indol-1-yl]-2-hydroxybenzoic acid
SMILESN#Cc1cn(-c2ccc(C(=O)O)c(O)c2)c2cc(OCCCO)ccc12
InChIInChI=1S/C19H16N2O5/c20-10-12-11-21(13-2-4-16(19(24)25)18(23)8-13)17-9-14(3-5-15(12)17)26-7-1-6-22/h2-5,8-9,11,22-23H,1,6-7H2,(H,24,25)
InChIKeyOJKQUDJWZASQEJ-UHFFFAOYSA-N
XLogP2.67
TPSA115.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(3-cyanoindol-1-yl)-2-hydroxybenzoic acid
CID 58437243
4-(3-cyano-5-hydroxy-6-methylindol-1-yl)-2-hydroxybenzoic acid
CID 58437302
4-(3-cyano-5-fluoroindol-1-yl)-2-hydroxybenzoic acid
CID 25020793
4-(3-cyano-5-phenylindol-1-yl)-2-hydroxybenzoic acid
CID 58437277
ethyl 4-[3-cyano-6-(2-methoxyethoxy)indol-1-yl]-2-(methoxymethoxy)benzoate
CID 58437255
ethyl 4-[3-cyano-6-[3-(dimethylamino)propoxy]indol-1-yl]-2-(methoxymethoxy)benzoate
CID 58437531
ethyl 4-[6-(2-acetyloxyethoxy)-3-cyanoindol-1-yl]-2-(methoxymethoxy)benzoate
CID 58437346
4-(3-cyanoindol-1-yl)-2-hydroxybenzamide
CID 141458608
4-(4-cyano-2-methylthieno[2,3-b]pyrrol-6-yl)-2-hydroxybenzoic acid
CID 71532209
4-[3-(4-carboxy-3-hydroxyphenoxy)propoxy]-2-hydroxybenzoic acid
CID 71341364
methyl 4-[3-cyano-5-(2-methoxyethoxy)-6-methylindol-1-yl]-2-hydroxybenzoate
CID 145493914
ethyl 4-(3-cyano-5,6-difluoroindol-1-yl)-2-hydroxybenzoate
CID 58437226

Frequently Asked Questions

What is the IUPAC name of 4-[3-cyano-6-(3-hydroxypropoxy)indol-1-yl]-2-hydroxybenzoic acid?
The IUPAC name of 4-[3-cyano-6-(3-hydroxypropoxy)indol-1-yl]-2-hydroxybenzoic acid (CID 58437404) is 4-[3-cyano-6-(3-hydroxypropoxy)indol-1-yl]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[3-cyano-6-(3-hydroxypropoxy)indol-1-yl]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[3-cyano-6-(3-hydroxypropoxy)indol-1-yl]-2-hydroxybenzoic acid is N#Cc1cn(-c2ccc(C(=O)O)c(O)c2)c2cc(OCCCO)ccc12.
What is the InChIKey of 4-[3-cyano-6-(3-hydroxypropoxy)indol-1-yl]-2-hydroxybenzoic acid?
The InChIKey is OJKQUDJWZASQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O5/c20-10-12-11-21(13-2-4-16(19(24)25)18(23)8-13)17-9-14(3-5-15(12)17)26-7-1-6-22/h2-5,8-9,11,22-23H,1,6-7H2,(H,24,25).
What are the key properties of 4-[3-cyano-6-(3-hydroxypropoxy)indol-1-yl]-2-hydroxybenzoic acid?
4-[3-cyano-6-(3-hydroxypropoxy)indol-1-yl]-2-hydroxybenzoic acid has a molecular weight of 352.35 g/mol, XLogP of 2.67, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-cyano-6-(3-hydroxypropoxy)indol-1-yl]-2-hydroxybenzoic acid is sourced from PubChem (CID 58437404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).