3-[5-ethoxy-1-(4-ethylphenyl)sulfonylindol-3-yl]propanal

C21H23NO4S — CID 89159823

IUPAC3-[5-ethoxy-1-(4-ethylphenyl)sulfonylindol-3-yl]propanal
SMILESCCOc1ccc2c(c1)c(CCC=O)cn2S(=O)(=O)c1ccc(CC)cc1
InChIInChI=1S/C21H23NO4S/c1-3-16-7-10-19(11-8-16)27(24,25)22-15-17(6-5-13-23)20-14-18(26-4-2)9-12-21(20)22/h7-15H,3-6H2,1-2H3
InChIKeyHNZRRTCHABWTEN-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.97
Rot. Bonds8

About 3-[5-ethoxy-1-(4-ethylphenyl)sulfonylindol-3-yl]propanal

3-[5-ethoxy-1-(4-ethylphenyl)sulfonylindol-3-yl]propanal (PubChem CID 89159823) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is 3-[5-ethoxy-1-(4-ethylphenyl)sulfonylindol-3-yl]propanal.

Molecular Properties

Compound Name3-[5-ethoxy-1-(4-ethylphenyl)sulfonylindol-3-yl]propanal
PubChem CID89159823
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC Name3-[5-ethoxy-1-(4-ethylphenyl)sulfonylindol-3-yl]propanal
SMILESCCOc1ccc2c(c1)c(CCC=O)cn2S(=O)(=O)c1ccc(CC)cc1
InChIInChI=1S/C21H23NO4S/c1-3-16-7-10-19(11-8-16)27(24,25)22-15-17(6-5-13-23)20-14-18(26-4-2)9-12-21(20)22/h7-15H,3-6H2,1-2H3
InChIKeyHNZRRTCHABWTEN-UHFFFAOYSA-N
XLogP3.97
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.97
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

5-ethoxy-3-ethyl-1-(4-methylphenyl)sulfonylindole
CID 143660405
3-[1-(benzenesulfonyl)-5-ethoxyindol-3-yl]propanoic acid
CID 18449977
3-[5-ethoxy-1-(4-phenoxyphenyl)sulfonylindol-3-yl]propanoic acid
CID 18449973
3-[1-(4-acetylphenyl)sulfonyl-5-ethoxyindol-3-yl]propanoic acid
CID 58838223
3-[1-(3-chloro-4-methoxyphenyl)sulfonyl-5-methoxyindol-3-yl]propanal
CID 89159769
3-[1-(4-ethoxyphenyl)sulfonyl-5-methoxyindol-3-yl]propanoic acid
CID 71213005
3-[5-methoxy-1-(3-phenoxyphenyl)sulfonylindol-3-yl]propanal
CID 89073080
3-[1-(4-acetylphenyl)sulfonyl-6-ethoxyindol-3-yl]propanoic acid
CID 58837812
methyl 3-[1-[4-(iodomethyl)phenyl]sulfonyl-5-methoxyindol-3-yl]propanoate
CID 89345094
3-[1-(5-chlorothiophen-2-yl)sulfonyl-5-ethoxyindol-3-yl]propanoic acid
CID 58837662
2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]ethanol
CID 21258558
2-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]-N,N-dimethylethanamine;hydrochloride
CID 21258548

Frequently Asked Questions

What is the IUPAC name of 3-[5-ethoxy-1-(4-ethylphenyl)sulfonylindol-3-yl]propanal?
The IUPAC name of 3-[5-ethoxy-1-(4-ethylphenyl)sulfonylindol-3-yl]propanal (CID 89159823) is 3-[5-ethoxy-1-(4-ethylphenyl)sulfonylindol-3-yl]propanal.
What is the SMILES notation for 3-[5-ethoxy-1-(4-ethylphenyl)sulfonylindol-3-yl]propanal?
The canonical SMILES for 3-[5-ethoxy-1-(4-ethylphenyl)sulfonylindol-3-yl]propanal is CCOc1ccc2c(c1)c(CCC=O)cn2S(=O)(=O)c1ccc(CC)cc1.
What is the InChIKey of 3-[5-ethoxy-1-(4-ethylphenyl)sulfonylindol-3-yl]propanal?
The InChIKey is HNZRRTCHABWTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4S/c1-3-16-7-10-19(11-8-16)27(24,25)22-15-17(6-5-13-23)20-14-18(26-4-2)9-12-21(20)22/h7-15H,3-6H2,1-2H3.
What are the key properties of 3-[5-ethoxy-1-(4-ethylphenyl)sulfonylindol-3-yl]propanal?
3-[5-ethoxy-1-(4-ethylphenyl)sulfonylindol-3-yl]propanal has a molecular weight of 385.49 g/mol, XLogP of 3.97, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-ethoxy-1-(4-ethylphenyl)sulfonylindol-3-yl]propanal is sourced from PubChem (CID 89159823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).