5-chloro-3-ethenyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole

C17H16ClNO2S — CID 11013053

IUPAC5-chloro-3-ethenyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
SMILESC=CC1CN(S(=O)(=O)c2ccc(C)cc2)c2ccc(Cl)cc21
InChIInChI=1S/C17H16ClNO2S/c1-3-13-11-19(17-9-6-14(18)10-16(13)17)22(20,21)15-7-4-12(2)5-8-15/h3-10,13H,1,11H2,2H3
InChIKeyIVSPVKFQXDIVON-UHFFFAOYSA-N
MW333.84 g/mol
LogP4.13
Rot. Bonds3

About 5-chloro-3-ethenyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole

5-chloro-3-ethenyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole (PubChem CID 11013053) has the molecular formula C17H16ClNO2S and a molecular weight of 333.84 g/mol. Its IUPAC name is 5-chloro-3-ethenyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole.

Molecular Properties

Compound Name5-chloro-3-ethenyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
PubChem CID11013053
Molecular FormulaC17H16ClNO2S
Molecular Weight333.84 g/mol
Exact Mass333.06
IUPAC Name5-chloro-3-ethenyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
SMILESC=CC1CN(S(=O)(=O)c2ccc(C)cc2)c2ccc(Cl)cc21
InChIInChI=1S/C17H16ClNO2S/c1-3-13-11-19(17-9-6-14(18)10-16(13)17)22(20,21)15-7-4-12(2)5-8-15/h3-10,13H,1,11H2,2H3
InChIKeyIVSPVKFQXDIVON-UHFFFAOYSA-N
XLogP4.13
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole
CID 178201418
2-ethenyl-1,4-bis-(4-methylphenyl)sulfonyl-2,3-dihydroquinoxaline
CID 10790460
(2R)-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 100801155
(2S)-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 100801154
(5R)-5-ethenyl-8-methyl-3-(4-methylphenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine
CID 102197856
(5S)-5-ethenyl-7,8-dimethyl-3-(4-methylphenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine
CID 102197851
2-chloro-5-(4-methylphenyl)sulfonyl-6H-phenanthridine
CID 56927367
(3E,4R)-3-(1,4-dichlorobutylidene)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 134946197
(3S)-3-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
CID 139092648
(2R,3S)-3-bromo-5-chloro-2-ethoxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
CID 177386607
3-methoxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
CID 71662647
(2S,6R)-2-(4-chlorophenyl)-6-ethenyl-4-(4-methylphenyl)sulfonylmorpholine
CID 132961757

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-ethenyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole?
The IUPAC name of 5-chloro-3-ethenyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole (CID 11013053) is 5-chloro-3-ethenyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole.
What is the SMILES notation for 5-chloro-3-ethenyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole?
The canonical SMILES for 5-chloro-3-ethenyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole is C=CC1CN(S(=O)(=O)c2ccc(C)cc2)c2ccc(Cl)cc21.
What is the InChIKey of 5-chloro-3-ethenyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole?
The InChIKey is IVSPVKFQXDIVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO2S/c1-3-13-11-19(17-9-6-14(18)10-16(13)17)22(20,21)15-7-4-12(2)5-8-15/h3-10,13H,1,11H2,2H3.
What are the key properties of 5-chloro-3-ethenyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole?
5-chloro-3-ethenyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole has a molecular weight of 333.84 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-ethenyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole is sourced from PubChem (CID 11013053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).