5-(benzenesulfinyl)-[1,3]dioxolo[4,5-f]indole-7-carbaldehyde

C16H11NO4S — CID 163962741

IUPAC5-(benzenesulfinyl)-[1,3]dioxolo[4,5-f]indole-7-carbaldehyde
SMILESO=Cc1cn(S(=O)c2ccccc2)c2cc3c(cc12)OCO3
InChIInChI=1S/C16H11NO4S/c18-9-11-8-17(22(19)12-4-2-1-3-5-12)14-7-16-15(6-13(11)14)20-10-21-16/h1-9H,10H2
InChIKeySIYPGRFLCIPIJT-UHFFFAOYSA-N
MW313.33 g/mol
LogP2.75
Rot. Bonds3

About 5-(benzenesulfinyl)-[1,3]dioxolo[4,5-f]indole-7-carbaldehyde

5-(benzenesulfinyl)-[1,3]dioxolo[4,5-f]indole-7-carbaldehyde (PubChem CID 163962741) has the molecular formula C16H11NO4S and a molecular weight of 313.33 g/mol. Its IUPAC name is 5-(benzenesulfinyl)-[1,3]dioxolo[4,5-f]indole-7-carbaldehyde.

Molecular Properties

Compound Name5-(benzenesulfinyl)-[1,3]dioxolo[4,5-f]indole-7-carbaldehyde
PubChem CID163962741
Molecular FormulaC16H11NO4S
Molecular Weight313.33 g/mol
Exact Mass313.04
IUPAC Name5-(benzenesulfinyl)-[1,3]dioxolo[4,5-f]indole-7-carbaldehyde
SMILESO=Cc1cn(S(=O)c2ccccc2)c2cc3c(cc12)OCO3
InChIInChI=1S/C16H11NO4S/c18-9-11-8-17(22(19)12-4-2-1-3-5-12)14-7-16-15(6-13(11)14)20-10-21-16/h1-9H,10H2
InChIKeySIYPGRFLCIPIJT-UHFFFAOYSA-N
XLogP2.75
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(benzenesulfinyl)-5-phenylmethoxyindole-3-carbaldehyde
CID 143599926
benzo[g][1,3]benzodioxole-5-carbaldehyde
CID 12524007
[1-(benzenesulfinyl)indol-3-yl]boronic acid
CID 144611460
6-ethenyl-1,3-benzodioxole-5-carbaldehyde
CID 11159619
2-[1-(benzenesulfinyl)-5-methoxyindol-3-yl]-N,N-dimethylethanamine
CID 134382314
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-bromoindole-3-carbaldehyde
CID 988460
6-(2-oxochromen-4-yl)-1,3-benzodioxole-5-carbaldehyde
CID 142966260
6-(2-methoxyphenyl)-1,3-benzodioxole-5-carbaldehyde
CID 172909252
5H-[1,3]dioxolo[4,5-f]indole-7-carbaldehyde
CID 22605383
6-(2-nitrophenyl)-1,3-benzodioxole-5-carbaldehyde
CID 86153224
2-(benzenesulfinyl)benzaldehyde
CID 86079855
6-fluoro-1,3-benzodioxole-5-carbaldehyde
CID 14384443

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfinyl)-[1,3]dioxolo[4,5-f]indole-7-carbaldehyde?
The IUPAC name of 5-(benzenesulfinyl)-[1,3]dioxolo[4,5-f]indole-7-carbaldehyde (CID 163962741) is 5-(benzenesulfinyl)-[1,3]dioxolo[4,5-f]indole-7-carbaldehyde.
What is the SMILES notation for 5-(benzenesulfinyl)-[1,3]dioxolo[4,5-f]indole-7-carbaldehyde?
The canonical SMILES for 5-(benzenesulfinyl)-[1,3]dioxolo[4,5-f]indole-7-carbaldehyde is O=Cc1cn(S(=O)c2ccccc2)c2cc3c(cc12)OCO3.
What is the InChIKey of 5-(benzenesulfinyl)-[1,3]dioxolo[4,5-f]indole-7-carbaldehyde?
The InChIKey is SIYPGRFLCIPIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO4S/c18-9-11-8-17(22(19)12-4-2-1-3-5-12)14-7-16-15(6-13(11)14)20-10-21-16/h1-9H,10H2.
What are the key properties of 5-(benzenesulfinyl)-[1,3]dioxolo[4,5-f]indole-7-carbaldehyde?
5-(benzenesulfinyl)-[1,3]dioxolo[4,5-f]indole-7-carbaldehyde has a molecular weight of 313.33 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfinyl)-[1,3]dioxolo[4,5-f]indole-7-carbaldehyde is sourced from PubChem (CID 163962741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).