5-chloro-1-(4-propan-2-ylphenyl)sulfonylindole-3-carbaldehyde

C18H16ClNO3S — CID 87726153

IUPAC5-chloro-1-(4-propan-2-ylphenyl)sulfonylindole-3-carbaldehyde
SMILESCC(C)c1ccc(S(=O)(=O)n2cc(C=O)c3cc(Cl)ccc32)cc1
InChIInChI=1S/C18H16ClNO3S/c1-12(2)13-3-6-16(7-4-13)24(22,23)20-10-14(11-21)17-9-15(19)5-8-18(17)20/h3-12H,1-2H3
InChIKeyPUPKDMONSRQTNN-UHFFFAOYSA-N
MW361.85 g/mol
LogP4.47
Rot. Bonds4

About 5-chloro-1-(4-propan-2-ylphenyl)sulfonylindole-3-carbaldehyde

5-chloro-1-(4-propan-2-ylphenyl)sulfonylindole-3-carbaldehyde (PubChem CID 87726153) has the molecular formula C18H16ClNO3S and a molecular weight of 361.85 g/mol. Its IUPAC name is 5-chloro-1-(4-propan-2-ylphenyl)sulfonylindole-3-carbaldehyde.

Molecular Properties

Compound Name5-chloro-1-(4-propan-2-ylphenyl)sulfonylindole-3-carbaldehyde
PubChem CID87726153
Molecular FormulaC18H16ClNO3S
Molecular Weight361.85 g/mol
Exact Mass361.05
IUPAC Name5-chloro-1-(4-propan-2-ylphenyl)sulfonylindole-3-carbaldehyde
SMILESCC(C)c1ccc(S(=O)(=O)n2cc(C=O)c3cc(Cl)ccc32)cc1
InChIInChI=1S/C18H16ClNO3S/c1-12(2)13-3-6-16(7-4-13)24(22,23)20-10-14(11-21)17-9-15(19)5-8-18(17)20/h3-12H,1-2H3
InChIKeyPUPKDMONSRQTNN-UHFFFAOYSA-N
XLogP4.47
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.85
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(4-propan-2-ylphenyl)sulfonylindole-3-carbaldehyde?
The IUPAC name of 5-chloro-1-(4-propan-2-ylphenyl)sulfonylindole-3-carbaldehyde (CID 87726153) is 5-chloro-1-(4-propan-2-ylphenyl)sulfonylindole-3-carbaldehyde.
What is the SMILES notation for 5-chloro-1-(4-propan-2-ylphenyl)sulfonylindole-3-carbaldehyde?
The canonical SMILES for 5-chloro-1-(4-propan-2-ylphenyl)sulfonylindole-3-carbaldehyde is CC(C)c1ccc(S(=O)(=O)n2cc(C=O)c3cc(Cl)ccc32)cc1.
What is the InChIKey of 5-chloro-1-(4-propan-2-ylphenyl)sulfonylindole-3-carbaldehyde?
The InChIKey is PUPKDMONSRQTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO3S/c1-12(2)13-3-6-16(7-4-13)24(22,23)20-10-14(11-21)17-9-15(19)5-8-18(17)20/h3-12H,1-2H3.
What are the key properties of 5-chloro-1-(4-propan-2-ylphenyl)sulfonylindole-3-carbaldehyde?
5-chloro-1-(4-propan-2-ylphenyl)sulfonylindole-3-carbaldehyde has a molecular weight of 361.85 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(4-propan-2-ylphenyl)sulfonylindole-3-carbaldehyde is sourced from PubChem (CID 87726153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).