1-[4-(chloromethyl)-1,3-dimethylcyclohexa-2,4-dien-1-yl]sulfonyl-7-methylindole

C18H20ClNO2S — CID 141439634

IUPAC1-[4-(chloromethyl)-1,3-dimethylcyclohexa-2,4-dien-1-yl]sulfonyl-7-methylindole
SMILESCC1=CC(C)(S(=O)(=O)n2ccc3cccc(C)c32)CC=C1CCl
InChIInChI=1S/C18H20ClNO2S/c1-13-5-4-6-15-8-10-20(17(13)15)23(21,22)18(3)9-7-16(12-19)14(2)11-18/h4-8,10-11H,9,12H2,1-3H3
InChIKeyZZBMJRXKLKPHMY-UHFFFAOYSA-N
MW349.88 g/mol
LogP4.40
Rot. Bonds3

About 1-[4-(chloromethyl)-1,3-dimethylcyclohexa-2,4-dien-1-yl]sulfonyl-7-methylindole

1-[4-(chloromethyl)-1,3-dimethylcyclohexa-2,4-dien-1-yl]sulfonyl-7-methylindole (PubChem CID 141439634) has the molecular formula C18H20ClNO2S and a molecular weight of 349.88 g/mol. Its IUPAC name is 1-[4-(chloromethyl)-1,3-dimethylcyclohexa-2,4-dien-1-yl]sulfonyl-7-methylindole.

Molecular Properties

Compound Name1-[4-(chloromethyl)-1,3-dimethylcyclohexa-2,4-dien-1-yl]sulfonyl-7-methylindole
PubChem CID141439634
Molecular FormulaC18H20ClNO2S
Molecular Weight349.88 g/mol
Exact Mass349.09
IUPAC Name1-[4-(chloromethyl)-1,3-dimethylcyclohexa-2,4-dien-1-yl]sulfonyl-7-methylindole
SMILESCC1=CC(C)(S(=O)(=O)n2ccc3cccc(C)c32)CC=C1CCl
InChIInChI=1S/C18H20ClNO2S/c1-13-5-4-6-15-8-10-20(17(13)15)23(21,22)18(3)9-7-16(12-19)14(2)11-18/h4-8,10-11H,9,12H2,1-3H3
InChIKeyZZBMJRXKLKPHMY-UHFFFAOYSA-N
XLogP4.40
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.88
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(chloromethyl)-1,3-dimethylcyclohexa-2,4-dien-1-yl]sulfonyl-7-methylindole?
The IUPAC name of 1-[4-(chloromethyl)-1,3-dimethylcyclohexa-2,4-dien-1-yl]sulfonyl-7-methylindole (CID 141439634) is 1-[4-(chloromethyl)-1,3-dimethylcyclohexa-2,4-dien-1-yl]sulfonyl-7-methylindole.
What is the SMILES notation for 1-[4-(chloromethyl)-1,3-dimethylcyclohexa-2,4-dien-1-yl]sulfonyl-7-methylindole?
The canonical SMILES for 1-[4-(chloromethyl)-1,3-dimethylcyclohexa-2,4-dien-1-yl]sulfonyl-7-methylindole is CC1=CC(C)(S(=O)(=O)n2ccc3cccc(C)c32)CC=C1CCl.
What is the InChIKey of 1-[4-(chloromethyl)-1,3-dimethylcyclohexa-2,4-dien-1-yl]sulfonyl-7-methylindole?
The InChIKey is ZZBMJRXKLKPHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO2S/c1-13-5-4-6-15-8-10-20(17(13)15)23(21,22)18(3)9-7-16(12-19)14(2)11-18/h4-8,10-11H,9,12H2,1-3H3.
What are the key properties of 1-[4-(chloromethyl)-1,3-dimethylcyclohexa-2,4-dien-1-yl]sulfonyl-7-methylindole?
1-[4-(chloromethyl)-1,3-dimethylcyclohexa-2,4-dien-1-yl]sulfonyl-7-methylindole has a molecular weight of 349.88 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(chloromethyl)-1,3-dimethylcyclohexa-2,4-dien-1-yl]sulfonyl-7-methylindole is sourced from PubChem (CID 141439634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).