3-[2-butyl-1-(4-methylphenyl)sulfonylindol-3-yl]propanal

C22H25NO3S — CID 101417591

IUPAC3-[2-butyl-1-(4-methylphenyl)sulfonylindol-3-yl]propanal
SMILESCCCCc1c(CCC=O)c2ccccc2n1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H25NO3S/c1-3-4-10-21-20(9-7-16-24)19-8-5-6-11-22(19)23(21)27(25,26)18-14-12-17(2)13-15-18/h5-6,8,11-16H,3-4,7,9-10H2,1-2H3
InChIKeyHBMPBAHJNDPTHB-UHFFFAOYSA-N
MW383.51 g/mol
LogP4.66
Rot. Bonds8

About 3-[2-butyl-1-(4-methylphenyl)sulfonylindol-3-yl]propanal

3-[2-butyl-1-(4-methylphenyl)sulfonylindol-3-yl]propanal (PubChem CID 101417591) has the molecular formula C22H25NO3S and a molecular weight of 383.51 g/mol. Its IUPAC name is 3-[2-butyl-1-(4-methylphenyl)sulfonylindol-3-yl]propanal.

Molecular Properties

Compound Name3-[2-butyl-1-(4-methylphenyl)sulfonylindol-3-yl]propanal
PubChem CID101417591
Molecular FormulaC22H25NO3S
Molecular Weight383.51 g/mol
Exact Mass383.16
IUPAC Name3-[2-butyl-1-(4-methylphenyl)sulfonylindol-3-yl]propanal
SMILESCCCCc1c(CCC=O)c2ccccc2n1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H25NO3S/c1-3-4-10-21-20(9-7-16-24)19-8-5-6-11-22(19)23(21)27(25,26)18-14-12-17(2)13-15-18/h5-6,8,11-16H,3-4,7,9-10H2,1-2H3
InChIKeyHBMPBAHJNDPTHB-UHFFFAOYSA-N
XLogP4.66
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-butyl-1-(4-methylphenyl)sulfonylindol-3-yl]-2-phenylacetamide
CID 132918897
2-hexyl-1-(4-methylphenyl)sulfonylquinolin-4-one
CID 132575549
methyl 2-[3-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonylindol-2-yl]acetate
CID 134933724
3-butyl-1-(4-methylphenyl)sulfonylquinolin-2-one
CID 162411610
[1-(4-methylphenyl)sulfonyl-3-phenylindol-2-yl]methylphosphane
CID 175023681
[2-butyl-1-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-1H-cyclopenta[b]indol-3-yl] acetate
CID 122386931
methyl 5-butyl-11-methyl-12-(4-methylphenyl)sulfonylindolo[2,3-a]carbazole-6-carboxylate
CID 11813524
2-[(1-methylindol-3-yl)methyl]-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)indole
CID 118886856
N,N-dibenzyl-2-[3-methyl-1-(4-methylphenyl)sulfonylindol-2-yl]ethanamine
CID 177394867
2-(diethoxymethyl)-3-methyl-1-(4-methylphenyl)sulfonylindole
CID 10620251
1-(benzenesulfonyl)-2,3-bis(chloromethyl)indole
CID 10428188
3-(3-carbazol-9-ylcarbazol-9-yl)-9-[9-[9-(4-methylphenyl)sulfonylcarbazol-3-yl]carbazol-3-yl]carbazole
CID 24814813

Frequently Asked Questions

What is the IUPAC name of 3-[2-butyl-1-(4-methylphenyl)sulfonylindol-3-yl]propanal?
The IUPAC name of 3-[2-butyl-1-(4-methylphenyl)sulfonylindol-3-yl]propanal (CID 101417591) is 3-[2-butyl-1-(4-methylphenyl)sulfonylindol-3-yl]propanal.
What is the SMILES notation for 3-[2-butyl-1-(4-methylphenyl)sulfonylindol-3-yl]propanal?
The canonical SMILES for 3-[2-butyl-1-(4-methylphenyl)sulfonylindol-3-yl]propanal is CCCCc1c(CCC=O)c2ccccc2n1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 3-[2-butyl-1-(4-methylphenyl)sulfonylindol-3-yl]propanal?
The InChIKey is HBMPBAHJNDPTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3S/c1-3-4-10-21-20(9-7-16-24)19-8-5-6-11-22(19)23(21)27(25,26)18-14-12-17(2)13-15-18/h5-6,8,11-16H,3-4,7,9-10H2,1-2H3.
What are the key properties of 3-[2-butyl-1-(4-methylphenyl)sulfonylindol-3-yl]propanal?
3-[2-butyl-1-(4-methylphenyl)sulfonylindol-3-yl]propanal has a molecular weight of 383.51 g/mol, XLogP of 4.66, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-butyl-1-(4-methylphenyl)sulfonylindol-3-yl]propanal is sourced from PubChem (CID 101417591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).