1-(benzenesulfonyl)-5,6-dihydroxyindole-3-carbaldehyde

C15H11NO5S — CID 88908779

IUPAC1-(benzenesulfonyl)-5,6-dihydroxyindole-3-carbaldehyde
SMILESO=Cc1cn(S(=O)(=O)c2ccccc2)c2cc(O)c(O)cc12
InChIInChI=1S/C15H11NO5S/c17-9-10-8-16(13-7-15(19)14(18)6-12(10)13)22(20,21)11-4-2-1-3-5-11/h1-9,18-19H
InChIKeyHARLJQZGRFZUMO-UHFFFAOYSA-N
MW317.32 g/mol
LogP2.10
Rot. Bonds3

About 1-(benzenesulfonyl)-5,6-dihydroxyindole-3-carbaldehyde

1-(benzenesulfonyl)-5,6-dihydroxyindole-3-carbaldehyde (PubChem CID 88908779) has the molecular formula C15H11NO5S and a molecular weight of 317.32 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5,6-dihydroxyindole-3-carbaldehyde.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5,6-dihydroxyindole-3-carbaldehyde
PubChem CID88908779
Molecular FormulaC15H11NO5S
Molecular Weight317.32 g/mol
Exact Mass317.04
IUPAC Name1-(benzenesulfonyl)-5,6-dihydroxyindole-3-carbaldehyde
SMILESO=Cc1cn(S(=O)(=O)c2ccccc2)c2cc(O)c(O)cc12
InChIInChI=1S/C15H11NO5S/c17-9-10-8-16(13-7-15(19)14(18)6-12(10)13)22(20,21)11-4-2-1-3-5-11/h1-9,18-19H
InChIKeyHARLJQZGRFZUMO-UHFFFAOYSA-N
XLogP2.10
TPSA96.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 1-(benzenesulfonyl)-5,6-dihydroxyindole-3-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(oxan-4-ylmethyl)-3-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-1H-indole-5,6-diol
CID 24768497
3-[5,6-Dihydroxy-1-[2-(trifluoromethyl)phenyl]sulfonylindol-3-yl]propanoic acid
CID 71212899
1-(4-Fluorophenyl)sulfonyl-5-methoxyindole-3-carbaldehyde
CID 87726971
1-(5,6-dihydroxy-1H-indol-3-yl)ethanone
CID 123321020
1-(Benzenesulfonyl)-6-phenylmethoxyindole-3-carbaldehyde
CID 10938025
1H-Indole-3-carboxaldehyde, 6-methoxy-1-[(4-methoxyphenyl)sulfonyl]-
CID 11187035
1-(4-Methoxy benzenesulfonyl)-5-methoxy-1H-indole-3-carbaldehyde
CID 11244880
5-Methoxy-1-(4-methylphenyl)sulfonylindole-3-carbaldehyde
CID 14403889
1-(Benzenesulfonyl)-5-methoxyindole-3-carbaldehyde
CID 15182121
3-(4-Hydroxy-3-methoxybenzoyl)-1-(phenylsulfonyl)-indole
CID 19085532
5-Methoxy-1-[(4-methoxyphenyl)methylsulfonyl]indole-3-carbaldehyde
CID 23073457
1-(Benzenesulfonyl)-5-phenylmethoxyindole-3-carbaldehyde
CID 49844600

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5,6-dihydroxyindole-3-carbaldehyde?
The IUPAC name of 1-(benzenesulfonyl)-5,6-dihydroxyindole-3-carbaldehyde (CID 88908779) is 1-(benzenesulfonyl)-5,6-dihydroxyindole-3-carbaldehyde.
What is the SMILES notation for 1-(benzenesulfonyl)-5,6-dihydroxyindole-3-carbaldehyde?
The canonical SMILES for 1-(benzenesulfonyl)-5,6-dihydroxyindole-3-carbaldehyde is O=Cc1cn(S(=O)(=O)c2ccccc2)c2cc(O)c(O)cc12.
What is the InChIKey of 1-(benzenesulfonyl)-5,6-dihydroxyindole-3-carbaldehyde?
The InChIKey is HARLJQZGRFZUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO5S/c17-9-10-8-16(13-7-15(19)14(18)6-12(10)13)22(20,21)11-4-2-1-3-5-11/h1-9,18-19H.
What are the key properties of 1-(benzenesulfonyl)-5,6-dihydroxyindole-3-carbaldehyde?
1-(benzenesulfonyl)-5,6-dihydroxyindole-3-carbaldehyde has a molecular weight of 317.32 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5,6-dihydroxyindole-3-carbaldehyde is sourced from PubChem (CID 88908779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).