3-(chloromethyl)-1-prop-2-enylsulfonylindole;cumene

C21H24ClNO2S — CID 174482501

IUPAC3-(chloromethyl)-1-prop-2-enylsulfonylindole;cumene
SMILESC=CCS(=O)(=O)n1cc(CCl)c2ccccc21.CC(C)c1ccccc1
InChIInChI=1S/C12H12ClNO2S.C9H12/c1-2-7-17(15,16)14-9-10(8-13)11-5-3-4-6-12(11)14;1-8(2)9-6-4-3-5-7-9/h2-6,9H,1,7-8H2;3-8H,1-2H3
InChIKeyNCTHQJXAKVXFGQ-UHFFFAOYSA-N
MW389.95 g/mol
LogP5.55
Rot. Bonds5

About 3-(chloromethyl)-1-prop-2-enylsulfonylindole;cumene

3-(chloromethyl)-1-prop-2-enylsulfonylindole;cumene (PubChem CID 174482501) has the molecular formula C21H24ClNO2S and a molecular weight of 389.95 g/mol. Its IUPAC name is 3-(chloromethyl)-1-prop-2-enylsulfonylindole;cumene.

Molecular Properties

Compound Name3-(chloromethyl)-1-prop-2-enylsulfonylindole;cumene
PubChem CID174482501
Molecular FormulaC21H24ClNO2S
Molecular Weight389.95 g/mol
Exact Mass389.12
IUPAC Name3-(chloromethyl)-1-prop-2-enylsulfonylindole;cumene
SMILESC=CCS(=O)(=O)n1cc(CCl)c2ccccc21.CC(C)c1ccccc1
InChIInChI=1S/C12H12ClNO2S.C9H12/c1-2-7-17(15,16)14-9-10(8-13)11-5-3-4-6-12(11)14;1-8(2)9-6-4-3-5-7-9/h2-6,9H,1,7-8H2;3-8H,1-2H3
InChIKeyNCTHQJXAKVXFGQ-UHFFFAOYSA-N
XLogP5.55
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.95
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(chloromethyl)-5-methoxy-1-(4-propan-2-ylphenyl)sulfonylindole
CID 69192857
1-prop-2-enylsulfonylindole
CID 68977860
2-(1-ethylsulfonylindol-3-yl)ethanamine
CID 82481545
3-(piperazin-1-ylmethyl)-1-(4-propan-2-ylphenyl)sulfonylindole
CID 66853251
cumene;zinc
CID 159490121
cumene;sulfurochloridic acid
CID 23037521
N-[(1R)-1-phenylethyl]prop-2-ene-1-sulfonamide
CID 142953388
1-(benzenesulfonyl)-4-(chloromethyl)indole
CID 118141510
benzene;cumene
CID 157215889
cumene
CID 161227923
propan-2-ylcyclodecapentaene
CID 123508933
1-(2-bromo-4-methoxyphenyl)sulfonyl-3-(chloromethyl)indole;piperazine
CID 159695313

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-1-prop-2-enylsulfonylindole;cumene?
The IUPAC name of 3-(chloromethyl)-1-prop-2-enylsulfonylindole;cumene (CID 174482501) is 3-(chloromethyl)-1-prop-2-enylsulfonylindole;cumene.
What is the SMILES notation for 3-(chloromethyl)-1-prop-2-enylsulfonylindole;cumene?
The canonical SMILES for 3-(chloromethyl)-1-prop-2-enylsulfonylindole;cumene is C=CCS(=O)(=O)n1cc(CCl)c2ccccc21.CC(C)c1ccccc1.
What is the InChIKey of 3-(chloromethyl)-1-prop-2-enylsulfonylindole;cumene?
The InChIKey is NCTHQJXAKVXFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO2S.C9H12/c1-2-7-17(15,16)14-9-10(8-13)11-5-3-4-6-12(11)14;1-8(2)9-6-4-3-5-7-9/h2-6,9H,1,7-8H2;3-8H,1-2H3.
What are the key properties of 3-(chloromethyl)-1-prop-2-enylsulfonylindole;cumene?
3-(chloromethyl)-1-prop-2-enylsulfonylindole;cumene has a molecular weight of 389.95 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-1-prop-2-enylsulfonylindole;cumene is sourced from PubChem (CID 174482501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).