1-(4-tert-butylphenyl)sulfonyl-4-iodoindole-3-carbaldehyde

C19H18INO3S — CID 170556045

IUPAC1-(4-tert-butylphenyl)sulfonyl-4-iodoindole-3-carbaldehyde
SMILESCC(C)(C)c1ccc(S(=O)(=O)n2cc(C=O)c3c(I)cccc32)cc1
InChIInChI=1S/C19H18INO3S/c1-19(2,3)14-7-9-15(10-8-14)25(23,24)21-11-13(12-22)18-16(20)5-4-6-17(18)21/h4-12H,1-3H3
InChIKeyMLEYPRXYNAUIGJ-UHFFFAOYSA-N
MW467.33 g/mol
LogP4.59
Rot. Bonds3

About 1-(4-tert-butylphenyl)sulfonyl-4-iodoindole-3-carbaldehyde

1-(4-tert-butylphenyl)sulfonyl-4-iodoindole-3-carbaldehyde (PubChem CID 170556045) has the molecular formula C19H18INO3S and a molecular weight of 467.33 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)sulfonyl-4-iodoindole-3-carbaldehyde.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)sulfonyl-4-iodoindole-3-carbaldehyde
PubChem CID170556045
Molecular FormulaC19H18INO3S
Molecular Weight467.33 g/mol
Exact Mass467.01
IUPAC Name1-(4-tert-butylphenyl)sulfonyl-4-iodoindole-3-carbaldehyde
SMILESCC(C)(C)c1ccc(S(=O)(=O)n2cc(C=O)c3c(I)cccc32)cc1
InChIInChI=1S/C19H18INO3S/c1-19(2,3)14-7-9-15(10-8-14)25(23,24)21-11-13(12-22)18-16(20)5-4-6-17(18)21/h4-12H,1-3H3
InChIKeyMLEYPRXYNAUIGJ-UHFFFAOYSA-N
XLogP4.59
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.33
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(4-tert-butylphenyl)sulfonyl-4-iodoindole-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-(benzenesulfonyl)-4-iodoindole-3-carbaldehyde
CID 170556036
1-(3-chlorophenyl)sulfonyl-4-iodoindole-3-carbaldehyde
CID 170556024
4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylindole-3-carbaldehyde
CID 11467213
1-(4-bromophenyl)sulfonylindole-3-carbaldehyde
CID 87179756
1-(3-bromophenyl)sulfonyl-4-(1-tert-butylpiperidin-4-yl)indole-3-carbaldehyde
CID 160831634
4-bromo-3-(2,2-dibromoethenyl)-1-(4-methylphenyl)sulfonylindole
CID 53375363
4-chloro-3-(3,3-difluorocyclopentyl)-1-[4-(1,1-difluoroethyl)phenyl]sulfonylindole
CID 176557149
4-iodo-1-(4-methylbenzoyl)indole-3-carbaldehyde
CID 155678224
1-(4-methylphenyl)sulfonylindole-4-carbaldehyde
CID 13115093
benzyl 4-[3-formyl-1-(4-methylphenyl)sulfonylindol-4-yl]piperazine-1-carboxylate
CID 87356866
1-(benzenesulfonyl)-5-fluoroindole-3-carbaldehyde
CID 151908022
1-(3-fluorophenyl)sulfonyl-4-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]indole-3-carbaldehyde
CID 118648097

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)sulfonyl-4-iodoindole-3-carbaldehyde?
The IUPAC name of 1-(4-tert-butylphenyl)sulfonyl-4-iodoindole-3-carbaldehyde (CID 170556045) is 1-(4-tert-butylphenyl)sulfonyl-4-iodoindole-3-carbaldehyde.
What is the SMILES notation for 1-(4-tert-butylphenyl)sulfonyl-4-iodoindole-3-carbaldehyde?
The canonical SMILES for 1-(4-tert-butylphenyl)sulfonyl-4-iodoindole-3-carbaldehyde is CC(C)(C)c1ccc(S(=O)(=O)n2cc(C=O)c3c(I)cccc32)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)sulfonyl-4-iodoindole-3-carbaldehyde?
The InChIKey is MLEYPRXYNAUIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18INO3S/c1-19(2,3)14-7-9-15(10-8-14)25(23,24)21-11-13(12-22)18-16(20)5-4-6-17(18)21/h4-12H,1-3H3.
What are the key properties of 1-(4-tert-butylphenyl)sulfonyl-4-iodoindole-3-carbaldehyde?
1-(4-tert-butylphenyl)sulfonyl-4-iodoindole-3-carbaldehyde has a molecular weight of 467.33 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)sulfonyl-4-iodoindole-3-carbaldehyde is sourced from PubChem (CID 170556045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).