3-(1,3-benzodioxol-5-yl)-1-hydroxyindole-2-carboxylic acid

C16H11NO5 — CID 123899867

IUPAC3-(1,3-benzodioxol-5-yl)-1-hydroxyindole-2-carboxylic acid
SMILESO=C(O)c1c(-c2ccc3c(c2)OCO3)c2ccccc2n1O
InChIInChI=1S/C16H11NO5/c18-16(19)15-14(10-3-1-2-4-11(10)17(15)20)9-5-6-12-13(7-9)22-8-21-12/h1-7,20H,8H2,(H,18,19)
InChIKeyMRPCODCSTMZPPD-UHFFFAOYSA-N
MW297.27 g/mol
LogP2.97
Rot. Bonds2

About 3-(1,3-benzodioxol-5-yl)-1-hydroxyindole-2-carboxylic acid

3-(1,3-benzodioxol-5-yl)-1-hydroxyindole-2-carboxylic acid (PubChem CID 123899867) has the molecular formula C16H11NO5 and a molecular weight of 297.27 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-hydroxyindole-2-carboxylic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-hydroxyindole-2-carboxylic acid
PubChem CID123899867
Molecular FormulaC16H11NO5
Molecular Weight297.27 g/mol
Exact Mass297.06
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-hydroxyindole-2-carboxylic acid
SMILESO=C(O)c1c(-c2ccc3c(c2)OCO3)c2ccccc2n1O
InChIInChI=1S/C16H11NO5/c18-16(19)15-14(10-3-1-2-4-11(10)17(15)20)9-5-6-12-13(7-9)22-8-21-12/h1-7,20H,8H2,(H,18,19)
InChIKeyMRPCODCSTMZPPD-UHFFFAOYSA-N
XLogP2.97
TPSA80.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzodioxol-5-yl)-1-[[4-(2-carboxyphenyl)phenyl]methyl]indole-2-carboxylic acid
CID 139688814
[4-(1,3-benzodioxol-5-yl)-3,5-dihydroxyphenyl]-phenylmethanone
CID 162666599
2-[2-(1,3-benzodioxol-5-yl)quinolin-4-yl]acetic acid
CID 91665266
3-(1,3-benzodioxol-5-yl)-10-methylacridin-9-one
CID 24818813
[3-(1,3-benzodioxol-5-yl)-4-methyl-1H-pyrrolo[3,2-b]indol-2-yl] ethyl carbonate
CID 57002884
1-(1,3-benzodioxol-5-yl)-4-oxocinnoline-3-carboxylic acid
CID 71821437
1-(1,3-benzodioxol-5-yl)-3,4-dihydroxypyrrole-2,5-dicarboxylic acid
CID 174733741
4-(1,3-benzodioxol-5-yl)pyridine-2-carboxylic acid
CID 53223206
6-amino-2-(1,3-benzodioxol-5-ylmethyl)-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060750
9-(1,3-benzodioxol-5-yl)-6-methylbenzo[g][1,3]benzodioxole-7,8-dicarboxylic acid
CID 70271057
[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-(4-phenylphenyl)methanone
CID 108544309
2-(1,3-benzodioxol-5-yl)quinoline-4-carboxylic acid;phenylmethanamine
CID 19715615

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-hydroxyindole-2-carboxylic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-hydroxyindole-2-carboxylic acid (CID 123899867) is 3-(1,3-benzodioxol-5-yl)-1-hydroxyindole-2-carboxylic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-hydroxyindole-2-carboxylic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-hydroxyindole-2-carboxylic acid is O=C(O)c1c(-c2ccc3c(c2)OCO3)c2ccccc2n1O.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-hydroxyindole-2-carboxylic acid?
The InChIKey is MRPCODCSTMZPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO5/c18-16(19)15-14(10-3-1-2-4-11(10)17(15)20)9-5-6-12-13(7-9)22-8-21-12/h1-7,20H,8H2,(H,18,19).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-hydroxyindole-2-carboxylic acid?
3-(1,3-benzodioxol-5-yl)-1-hydroxyindole-2-carboxylic acid has a molecular weight of 297.27 g/mol, XLogP of 2.97, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-hydroxyindole-2-carboxylic acid is sourced from PubChem (CID 123899867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).