4-but-1-en-2-yloxy-1-(4-methylphenyl)sulfonyl-5-prop-1-enylindole

C22H23NO3S — CID 91088165

IUPAC4-but-1-en-2-yloxy-1-(4-methylphenyl)sulfonyl-5-prop-1-enylindole
SMILESC=C(CC)Oc1c(C=CC)ccc2c1ccn2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H23NO3S/c1-5-7-18-10-13-21-20(22(18)26-17(4)6-2)14-15-23(21)27(24,25)19-11-8-16(3)9-12-19/h5,7-15H,4,6H2,1-3H3
InChIKeyVUEJZTOTACJJCA-UHFFFAOYSA-N
MW381.50 g/mol
LogP5.52
Rot. Bonds6

About 4-but-1-en-2-yloxy-1-(4-methylphenyl)sulfonyl-5-prop-1-enylindole

4-but-1-en-2-yloxy-1-(4-methylphenyl)sulfonyl-5-prop-1-enylindole (PubChem CID 91088165) has the molecular formula C22H23NO3S and a molecular weight of 381.50 g/mol. Its IUPAC name is 4-but-1-en-2-yloxy-1-(4-methylphenyl)sulfonyl-5-prop-1-enylindole.

Molecular Properties

Compound Name4-but-1-en-2-yloxy-1-(4-methylphenyl)sulfonyl-5-prop-1-enylindole
PubChem CID91088165
Molecular FormulaC22H23NO3S
Molecular Weight381.50 g/mol
Exact Mass381.14
IUPAC Name4-but-1-en-2-yloxy-1-(4-methylphenyl)sulfonyl-5-prop-1-enylindole
SMILESC=C(CC)Oc1c(C=CC)ccc2c1ccn2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H23NO3S/c1-5-7-18-10-13-21-20(22(18)26-17(4)6-2)14-15-23(21)27(24,25)19-11-8-16(3)9-12-19/h5,7-15H,4,6H2,1-3H3
InChIKeyVUEJZTOTACJJCA-UHFFFAOYSA-N
XLogP5.52
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.50
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 4-but-1-en-2-yloxy-1-(4-methylphenyl)sulfonyl-5-prop-1-enylindole 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-(4-methylphenyl)sulfonylindole-4-carbaldehyde
CID 13115093
(NE)-N-[[1-(4-methylphenyl)sulfonylindol-4-yl]methylidene]hydroxylamine
CID 89415724
3-methyl-1-(4-methylphenyl)sulfonyl-2-[(E)-prop-1-enyl]pyrrole
CID 102326547
3-[1-(4-methylphenyl)sulfonylindol-4-yl]oxypropan-1-ol
CID 11725119
4-(bromomethyl)-1-(4-methylphenyl)sulfonylindole
CID 13044879
methyl 1-(4-methylphenyl)sulfonylindole-4-carboxylate
CID 10947463
3-[1-(4-methylphenyl)sulfonylindol-5-yl]oxybenzoic acid
CID 167504687
[1-(4-methylphenyl)sulfonyl-6-phenylindol-4-yl]-phenylmethanone
CID 11626591
(4-methoxyphenyl)-[1-(4-methylphenyl)sulfonylindol-4-yl]methanone
CID 14880458
4-ethenyl-5-(3-isocyanophenoxy)-1-(4-methylphenyl)sulfonylindole
CID 171771328
tert-butyl 4-[1-(4-methylphenyl)sulfonylindol-4-yl]piperazine-1-carboxylate
CID 171771805
3-chloro-4-[4-chloro-1-(4-methylphenyl)sulfonylindol-5-yl]oxyaniline
CID 164606555

Frequently Asked Questions

What is the IUPAC name of 4-but-1-en-2-yloxy-1-(4-methylphenyl)sulfonyl-5-prop-1-enylindole?
The IUPAC name of 4-but-1-en-2-yloxy-1-(4-methylphenyl)sulfonyl-5-prop-1-enylindole (CID 91088165) is 4-but-1-en-2-yloxy-1-(4-methylphenyl)sulfonyl-5-prop-1-enylindole.
What is the SMILES notation for 4-but-1-en-2-yloxy-1-(4-methylphenyl)sulfonyl-5-prop-1-enylindole?
The canonical SMILES for 4-but-1-en-2-yloxy-1-(4-methylphenyl)sulfonyl-5-prop-1-enylindole is C=C(CC)Oc1c(C=CC)ccc2c1ccn2S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 4-but-1-en-2-yloxy-1-(4-methylphenyl)sulfonyl-5-prop-1-enylindole?
The InChIKey is VUEJZTOTACJJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3S/c1-5-7-18-10-13-21-20(22(18)26-17(4)6-2)14-15-23(21)27(24,25)19-11-8-16(3)9-12-19/h5,7-15H,4,6H2,1-3H3.
What are the key properties of 4-but-1-en-2-yloxy-1-(4-methylphenyl)sulfonyl-5-prop-1-enylindole?
4-but-1-en-2-yloxy-1-(4-methylphenyl)sulfonyl-5-prop-1-enylindole has a molecular weight of 381.50 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-1-en-2-yloxy-1-(4-methylphenyl)sulfonyl-5-prop-1-enylindole is sourced from PubChem (CID 91088165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).