3-(chloromethyl)-5-methoxy-1-(4-propan-2-ylphenyl)sulfonylindole

C19H20ClNO3S — CID 69192857

IUPAC3-(chloromethyl)-5-methoxy-1-(4-propan-2-ylphenyl)sulfonylindole
SMILESCOc1ccc2c(c1)c(CCl)cn2S(=O)(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C19H20ClNO3S/c1-13(2)14-4-7-17(8-5-14)25(22,23)21-12-15(11-20)18-10-16(24-3)6-9-19(18)21/h4-10,12-13H,11H2,1-3H3
InChIKeyDNIICLCRGBYETA-UHFFFAOYSA-N
MW377.89 g/mol
LogP4.75
Rot. Bonds5

About 3-(chloromethyl)-5-methoxy-1-(4-propan-2-ylphenyl)sulfonylindole

3-(chloromethyl)-5-methoxy-1-(4-propan-2-ylphenyl)sulfonylindole (PubChem CID 69192857) has the molecular formula C19H20ClNO3S and a molecular weight of 377.89 g/mol. Its IUPAC name is 3-(chloromethyl)-5-methoxy-1-(4-propan-2-ylphenyl)sulfonylindole.

Molecular Properties

Compound Name3-(chloromethyl)-5-methoxy-1-(4-propan-2-ylphenyl)sulfonylindole
PubChem CID69192857
Molecular FormulaC19H20ClNO3S
Molecular Weight377.89 g/mol
Exact Mass377.09
IUPAC Name3-(chloromethyl)-5-methoxy-1-(4-propan-2-ylphenyl)sulfonylindole
SMILESCOc1ccc2c(c1)c(CCl)cn2S(=O)(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C19H20ClNO3S/c1-13(2)14-4-7-17(8-5-14)25(22,23)21-12-15(11-20)18-10-16(24-3)6-9-19(18)21/h4-10,12-13H,11H2,1-3H3
InChIKeyDNIICLCRGBYETA-UHFFFAOYSA-N
XLogP4.75
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.89
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-(chloromethyl)-5-methoxy-1-(4-propan-2-ylphenyl)sulfonylindole?
The IUPAC name of 3-(chloromethyl)-5-methoxy-1-(4-propan-2-ylphenyl)sulfonylindole (CID 69192857) is 3-(chloromethyl)-5-methoxy-1-(4-propan-2-ylphenyl)sulfonylindole.
What is the SMILES notation for 3-(chloromethyl)-5-methoxy-1-(4-propan-2-ylphenyl)sulfonylindole?
The canonical SMILES for 3-(chloromethyl)-5-methoxy-1-(4-propan-2-ylphenyl)sulfonylindole is COc1ccc2c(c1)c(CCl)cn2S(=O)(=O)c1ccc(C(C)C)cc1.
What is the InChIKey of 3-(chloromethyl)-5-methoxy-1-(4-propan-2-ylphenyl)sulfonylindole?
The InChIKey is DNIICLCRGBYETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO3S/c1-13(2)14-4-7-17(8-5-14)25(22,23)21-12-15(11-20)18-10-16(24-3)6-9-19(18)21/h4-10,12-13H,11H2,1-3H3.
What are the key properties of 3-(chloromethyl)-5-methoxy-1-(4-propan-2-ylphenyl)sulfonylindole?
3-(chloromethyl)-5-methoxy-1-(4-propan-2-ylphenyl)sulfonylindole has a molecular weight of 377.89 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-methoxy-1-(4-propan-2-ylphenyl)sulfonylindole is sourced from PubChem (CID 69192857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).