3-methoxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole

C16H17NO3S — CID 71662647

IUPAC3-methoxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
SMILESCOC1CN(S(=O)(=O)c2ccc(C)cc2)c2ccccc21
InChIInChI=1S/C16H17NO3S/c1-12-7-9-13(10-8-12)21(18,19)17-11-16(20-2)14-5-3-4-6-15(14)17/h3-10,16H,11H2,1-2H3
InChIKeyXAMRKXWXGAELFT-UHFFFAOYSA-N
MW303.38 g/mol
LogP2.89
Rot. Bonds3

About 3-methoxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole

3-methoxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole (PubChem CID 71662647) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is 3-methoxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole.

Molecular Properties

Compound Name3-methoxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
PubChem CID71662647
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name3-methoxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
SMILESCOC1CN(S(=O)(=O)c2ccc(C)cc2)c2ccccc21
InChIInChI=1S/C16H17NO3S/c1-12-7-9-13(10-8-12)21(18,19)17-11-16(20-2)14-5-3-4-6-15(14)17/h3-10,16H,11H2,1-2H3
InChIKeyXAMRKXWXGAELFT-UHFFFAOYSA-N
XLogP2.89
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-methoxy-1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindole
CID 132581058
(3S)-3-methoxy-1-pyridin-2-ylsulfonyl-2,3-dihydroindole
CID 138976936
(3S)-3-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
CID 139092648
(1aR)-4-(4-methylphenyl)sulfonyl-1a,2,3,8b-tetrahydrooxireno[2,3-d][1]benzazepine
CID 89273802
(4S,6R)-2,8-bis-(4-methylphenyl)sulfonyl-5-oxa-2,8-diazatricyclo[7.4.0.04,6]trideca-1(13),9,11-triene
CID 102589599
(3aS,9bS)-5-(4-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydrofuro[3,2-c]quinolin-2-one
CID 101430135
3-[fluoro(phenyl)methyl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
CID 154713489
1-(4-methylphenyl)sulfonyl-3-(1-phenylethenyl)-3,4-dihydro-2H-quinolin-4-ol
CID 122202753
(3R,4R)-4-ethynyl-1-(4-methylphenyl)sulfonyl-3-phenyl-3,4-dihydro-2H-quinoline
CID 177492850
3-[fluoro-(4-phenylphenyl)methyl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
CID 154714054
methyl (2R)-1,4-bis-(4-methylphenyl)sulfonyl-2,3-dihydroquinoxaline-2-carboxylate
CID 134935183
6-(4-methylphenyl)sulfonyl-4-phenyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c]quinoline
CID 102587358

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole?
The IUPAC name of 3-methoxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole (CID 71662647) is 3-methoxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole.
What is the SMILES notation for 3-methoxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole?
The canonical SMILES for 3-methoxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole is COC1CN(S(=O)(=O)c2ccc(C)cc2)c2ccccc21.
What is the InChIKey of 3-methoxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole?
The InChIKey is XAMRKXWXGAELFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-12-7-9-13(10-8-12)21(18,19)17-11-16(20-2)14-5-3-4-6-15(14)17/h3-10,16H,11H2,1-2H3.
What are the key properties of 3-methoxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole?
3-methoxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole has a molecular weight of 303.38 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole is sourced from PubChem (CID 71662647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).