dimethyl (2R)-1-(4-methylphenyl)sulfonyl-2-(2-oxopropyl)-3a,4,5,6,7,7a-hexahydro-2H-indole-3,3-dicarboxylate

C22H29NO7S — CID 53384268

IUPACdimethyl (2R)-1-(4-methylphenyl)sulfonyl-2-(2-oxopropyl)-3a,4,5,6,7,7a-hexahydro-2H-indole-3,3-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C2CCCCC2N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1CC(C)=O
InChIInChI=1S/C22H29NO7S/c1-14-9-11-16(12-10-14)31(27,28)23-18-8-6-5-7-17(18)22(20(25)29-3,21(26)30-4)19(23)13-15(2)24/h9-12,17-19H,5-8,13H2,1-4H3/t17?,18?,19-/m1/s1
InChIKeyYXUQQZMXMFBCCI-CTWPCTMYSA-N
MW451.54 g/mol
LogP2.24
Rot. Bonds6

About dimethyl (2R)-1-(4-methylphenyl)sulfonyl-2-(2-oxopropyl)-3a,4,5,6,7,7a-hexahydro-2H-indole-3,3-dicarboxylate

dimethyl (2R)-1-(4-methylphenyl)sulfonyl-2-(2-oxopropyl)-3a,4,5,6,7,7a-hexahydro-2H-indole-3,3-dicarboxylate (PubChem CID 53384268) has the molecular formula C22H29NO7S and a molecular weight of 451.54 g/mol. Its IUPAC name is dimethyl (2R)-1-(4-methylphenyl)sulfonyl-2-(2-oxopropyl)-3a,4,5,6,7,7a-hexahydro-2H-indole-3,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R)-1-(4-methylphenyl)sulfonyl-2-(2-oxopropyl)-3a,4,5,6,7,7a-hexahydro-2H-indole-3,3-dicarboxylate
PubChem CID53384268
Molecular FormulaC22H29NO7S
Molecular Weight451.54 g/mol
Exact Mass451.17
IUPAC Namedimethyl (2R)-1-(4-methylphenyl)sulfonyl-2-(2-oxopropyl)-3a,4,5,6,7,7a-hexahydro-2H-indole-3,3-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C2CCCCC2N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1CC(C)=O
InChIInChI=1S/C22H29NO7S/c1-14-9-11-16(12-10-14)31(27,28)23-18-8-6-5-7-17(18)22(20(25)29-3,21(26)30-4)19(23)13-15(2)24/h9-12,17-19H,5-8,13H2,1-4H3/t17?,18?,19-/m1/s1
InChIKeyYXUQQZMXMFBCCI-CTWPCTMYSA-N
XLogP2.24
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2R)-1-(4-methylphenyl)sulfonyl-2-(2-oxopropyl)-3a,4,5,6,7,7a-hexahydro-2H-indole-3,3-dicarboxylate?
The IUPAC name of dimethyl (2R)-1-(4-methylphenyl)sulfonyl-2-(2-oxopropyl)-3a,4,5,6,7,7a-hexahydro-2H-indole-3,3-dicarboxylate (CID 53384268) is dimethyl (2R)-1-(4-methylphenyl)sulfonyl-2-(2-oxopropyl)-3a,4,5,6,7,7a-hexahydro-2H-indole-3,3-dicarboxylate.
What is the SMILES notation for dimethyl (2R)-1-(4-methylphenyl)sulfonyl-2-(2-oxopropyl)-3a,4,5,6,7,7a-hexahydro-2H-indole-3,3-dicarboxylate?
The canonical SMILES for dimethyl (2R)-1-(4-methylphenyl)sulfonyl-2-(2-oxopropyl)-3a,4,5,6,7,7a-hexahydro-2H-indole-3,3-dicarboxylate is COC(=O)C1(C(=O)OC)C2CCCCC2N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1CC(C)=O.
What is the InChIKey of dimethyl (2R)-1-(4-methylphenyl)sulfonyl-2-(2-oxopropyl)-3a,4,5,6,7,7a-hexahydro-2H-indole-3,3-dicarboxylate?
The InChIKey is YXUQQZMXMFBCCI-CTWPCTMYSA-N. The full InChI is InChI=1S/C22H29NO7S/c1-14-9-11-16(12-10-14)31(27,28)23-18-8-6-5-7-17(18)22(20(25)29-3,21(26)30-4)19(23)13-15(2)24/h9-12,17-19H,5-8,13H2,1-4H3/t17?,18?,19-/m1/s1.
What are the key properties of dimethyl (2R)-1-(4-methylphenyl)sulfonyl-2-(2-oxopropyl)-3a,4,5,6,7,7a-hexahydro-2H-indole-3,3-dicarboxylate?
dimethyl (2R)-1-(4-methylphenyl)sulfonyl-2-(2-oxopropyl)-3a,4,5,6,7,7a-hexahydro-2H-indole-3,3-dicarboxylate has a molecular weight of 451.54 g/mol, XLogP of 2.24, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R)-1-(4-methylphenyl)sulfonyl-2-(2-oxopropyl)-3a,4,5,6,7,7a-hexahydro-2H-indole-3,3-dicarboxylate is sourced from PubChem (CID 53384268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).