dimethyl 1-(4-methylphenyl)sulfonyl-2,3,3a,6-tetrahydroindole-4,5-dicarboxylate

C19H21NO6S — CID 12015192

IUPACdimethyl 1-(4-methylphenyl)sulfonyl-2,3,3a,6-tetrahydroindole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2CCN(S(=O)(=O)c3ccc(C)cc3)C2=CC1
InChIInChI=1S/C19H21NO6S/c1-12-4-6-13(7-5-12)27(23,24)20-11-10-14-16(20)9-8-15(18(21)25-2)17(14)19(22)26-3/h4-7,9,14H,8,10-11H2,1-3H3
InChIKeyIJGKINJUAZNOPY-UHFFFAOYSA-N
MW391.45 g/mol
LogP1.94
Rot. Bonds4

About dimethyl 1-(4-methylphenyl)sulfonyl-2,3,3a,6-tetrahydroindole-4,5-dicarboxylate

dimethyl 1-(4-methylphenyl)sulfonyl-2,3,3a,6-tetrahydroindole-4,5-dicarboxylate (PubChem CID 12015192) has the molecular formula C19H21NO6S and a molecular weight of 391.45 g/mol. Its IUPAC name is dimethyl 1-(4-methylphenyl)sulfonyl-2,3,3a,6-tetrahydroindole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(4-methylphenyl)sulfonyl-2,3,3a,6-tetrahydroindole-4,5-dicarboxylate
PubChem CID12015192
Molecular FormulaC19H21NO6S
Molecular Weight391.45 g/mol
Exact Mass391.11
IUPAC Namedimethyl 1-(4-methylphenyl)sulfonyl-2,3,3a,6-tetrahydroindole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2CCN(S(=O)(=O)c3ccc(C)cc3)C2=CC1
InChIInChI=1S/C19H21NO6S/c1-12-4-6-13(7-5-12)27(23,24)20-11-10-14-16(20)9-8-15(18(21)25-2)17(14)19(22)26-3/h4-7,9,14H,8,10-11H2,1-3H3
InChIKeyIJGKINJUAZNOPY-UHFFFAOYSA-N
XLogP1.94
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2Z)-2-[(5R)-2-(4-methylphenyl)sulfonyl-8-oxa-2-azaspiro[4.5]dec-6-en-4-ylidene]acetate
CID 11175935
methyl (2Z)-2-[(5S)-2-(4-methylphenyl)sulfonyl-8-oxa-2-azaspiro[4.5]dec-6-en-4-ylidene]acetate
CID 11439897
methyl (2Z)-2-[(4S)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]acetate
CID 14202357
[1-(4-Methylphenyl)sulfonyl-2,3,3a,4,5,7a-hexahydroindol-5-yl] acetate
CID 14611677
methyl (3aS,4S,8aS)-4-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8a-hexahydrocyclohepta[c]pyrrole-5-carboxylate
CID 25112201
methyl (2E)-2-[2-(4-methylphenyl)sulfonyl-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyridin-7-ylidene]acetate
CID 101368607
Methyl 8-methylidene-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8a-hexahydrocyclohepta[c]pyrrole-5-carboxylate
CID 102098359
dimethyl (3aS,6R,6aR)-2-(4-methylphenyl)sulfonyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-4,6-dicarboxylate
CID 102381406
methyl (Z)-2-[1-(4-methylphenyl)sulfonyl-3a,7a-dihydroindol-3-yl]hept-2-enoate
CID 134946772
methyl 3-[(3R,4R)-4-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2-methylidenebut-3-enoate
CID 134947950
(2aR,8aR,9R)-8a-methoxy-1-(4-methylphenyl)sulfonyl-2a,9-dihydro-2H-benzo[cd]indol-6-one
CID 134949758
Methyl 2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,3a,4-tetrahydroisoindole-5-carboxylate
CID 134981996

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(4-methylphenyl)sulfonyl-2,3,3a,6-tetrahydroindole-4,5-dicarboxylate?
The IUPAC name of dimethyl 1-(4-methylphenyl)sulfonyl-2,3,3a,6-tetrahydroindole-4,5-dicarboxylate (CID 12015192) is dimethyl 1-(4-methylphenyl)sulfonyl-2,3,3a,6-tetrahydroindole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-(4-methylphenyl)sulfonyl-2,3,3a,6-tetrahydroindole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 1-(4-methylphenyl)sulfonyl-2,3,3a,6-tetrahydroindole-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2CCN(S(=O)(=O)c3ccc(C)cc3)C2=CC1.
What is the InChIKey of dimethyl 1-(4-methylphenyl)sulfonyl-2,3,3a,6-tetrahydroindole-4,5-dicarboxylate?
The InChIKey is IJGKINJUAZNOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO6S/c1-12-4-6-13(7-5-12)27(23,24)20-11-10-14-16(20)9-8-15(18(21)25-2)17(14)19(22)26-3/h4-7,9,14H,8,10-11H2,1-3H3.
What are the key properties of dimethyl 1-(4-methylphenyl)sulfonyl-2,3,3a,6-tetrahydroindole-4,5-dicarboxylate?
dimethyl 1-(4-methylphenyl)sulfonyl-2,3,3a,6-tetrahydroindole-4,5-dicarboxylate has a molecular weight of 391.45 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(4-methylphenyl)sulfonyl-2,3,3a,6-tetrahydroindole-4,5-dicarboxylate is sourced from PubChem (CID 12015192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).