methyl 2-[(4aR,9aS)-2,3-dimethyl-9-(4-methylphenyl)sulfonyl-4,9a-dihydro-1H-carbazol-4a-yl]-2-oxoacetate

C24H25NO5S — CID 10950243

IUPACmethyl 2-[(4aR,9aS)-2,3-dimethyl-9-(4-methylphenyl)sulfonyl-4,9a-dihydro-1H-carbazol-4a-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)[C@@]12CC(C)=C(C)C[C@@H]1N(S(=O)(=O)c1ccc(C)cc1)c1ccccc12
InChIInChI=1S/C24H25NO5S/c1-15-9-11-18(12-10-15)31(28,29)25-20-8-6-5-7-19(20)24(22(26)23(27)30-4)14-17(3)16(2)13-21(24)25/h5-12,21H,13-14H2,1-4H3/t21-,24+/m0/s1
InChIKeyKEFNXGWTADCQTD-XUZZJYLKSA-N
MW439.53 g/mol
LogP3.68
Rot. Bonds4

About methyl 2-[(4aR,9aS)-2,3-dimethyl-9-(4-methylphenyl)sulfonyl-4,9a-dihydro-1H-carbazol-4a-yl]-2-oxoacetate

methyl 2-[(4aR,9aS)-2,3-dimethyl-9-(4-methylphenyl)sulfonyl-4,9a-dihydro-1H-carbazol-4a-yl]-2-oxoacetate (PubChem CID 10950243) has the molecular formula C24H25NO5S and a molecular weight of 439.53 g/mol. Its IUPAC name is methyl 2-[(4aR,9aS)-2,3-dimethyl-9-(4-methylphenyl)sulfonyl-4,9a-dihydro-1H-carbazol-4a-yl]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[(4aR,9aS)-2,3-dimethyl-9-(4-methylphenyl)sulfonyl-4,9a-dihydro-1H-carbazol-4a-yl]-2-oxoacetate
PubChem CID10950243
Molecular FormulaC24H25NO5S
Molecular Weight439.53 g/mol
Exact Mass439.15
IUPAC Namemethyl 2-[(4aR,9aS)-2,3-dimethyl-9-(4-methylphenyl)sulfonyl-4,9a-dihydro-1H-carbazol-4a-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)[C@@]12CC(C)=C(C)C[C@@H]1N(S(=O)(=O)c1ccc(C)cc1)c1ccccc12
InChIInChI=1S/C24H25NO5S/c1-15-9-11-18(12-10-15)31(28,29)25-20-8-6-5-7-19(20)24(22(26)23(27)30-4)14-17(3)16(2)13-21(24)25/h5-12,21H,13-14H2,1-4H3/t21-,24+/m0/s1
InChIKeyKEFNXGWTADCQTD-XUZZJYLKSA-N
XLogP3.68
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(4aR,9aS)-9-(benzenesulfonyl)-3-methyl-4,9a-dihydro-1H-carbazol-4a-yl]ethanone
CID 14197486
(1S,2S,10S,11S)-21,24-dimethyl-3,12-bis-(4-methylphenyl)sulfonyl-3,12,21,24-tetrazahexacyclo[9.7.3.32,10.01,10.04,9.013,18]tetracosa-4,6,8,13,15,17-hexaene
CID 177392311
methyl (2R)-1,4-bis-(4-methylphenyl)sulfonyl-2,3-dihydroquinoxaline-2-carboxylate
CID 134935183
methyl (4aS,8aS)-6,7-dimethyl-2-(4-methylphenyl)sulfonyl-1-oxo-8,8a-dihydro-5H-isoquinoline-4a-carboxylate
CID 101128452
2-[(4aR,9aS)-9-(4-methylphenyl)sulfonyl-2,3,4,9a-tetrahydro-1H-carbazol-4a-yl]acetonitrile
CID 135034849
1-(4-methylphenyl)sulfonyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one
CID 132595782
methyl 3-benzyl-1-(4-methylphenyl)sulfonyl-5-oxo-2-phenylpyrrolidine-3-carboxylate
CID 134854079
methyl 2-[5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate
CID 67435881
1-(4-methylphenyl)sulfonyl-2-prop-1-en-2-yl-2,3-dihydroindole
CID 10519271
ethyl (4S,4aS,9aR)-2-acetyloxy-9-(4-methylphenyl)sulfonyl-4a-nitro-4-phenyl-4,9a-dihydro-3H-carbazole-1-carboxylate
CID 139050695
dimethyl 1,4-dimethyl-2-(4-methylphenyl)sulfonyl-3-phenyl-5,7-dihydro-3H-cyclopenta[c]pyridine-6,6-dicarboxylate
CID 102203706
(4R,4aR,9aS)-9-(benzenesulfonyl)-4-methoxy-4a-nitro-1,3,4,9a-tetrahydrocarbazol-2-one
CID 139072128

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4aR,9aS)-2,3-dimethyl-9-(4-methylphenyl)sulfonyl-4,9a-dihydro-1H-carbazol-4a-yl]-2-oxoacetate?
The IUPAC name of methyl 2-[(4aR,9aS)-2,3-dimethyl-9-(4-methylphenyl)sulfonyl-4,9a-dihydro-1H-carbazol-4a-yl]-2-oxoacetate (CID 10950243) is methyl 2-[(4aR,9aS)-2,3-dimethyl-9-(4-methylphenyl)sulfonyl-4,9a-dihydro-1H-carbazol-4a-yl]-2-oxoacetate.
What is the SMILES notation for methyl 2-[(4aR,9aS)-2,3-dimethyl-9-(4-methylphenyl)sulfonyl-4,9a-dihydro-1H-carbazol-4a-yl]-2-oxoacetate?
The canonical SMILES for methyl 2-[(4aR,9aS)-2,3-dimethyl-9-(4-methylphenyl)sulfonyl-4,9a-dihydro-1H-carbazol-4a-yl]-2-oxoacetate is COC(=O)C(=O)[C@@]12CC(C)=C(C)C[C@@H]1N(S(=O)(=O)c1ccc(C)cc1)c1ccccc12.
What is the InChIKey of methyl 2-[(4aR,9aS)-2,3-dimethyl-9-(4-methylphenyl)sulfonyl-4,9a-dihydro-1H-carbazol-4a-yl]-2-oxoacetate?
The InChIKey is KEFNXGWTADCQTD-XUZZJYLKSA-N. The full InChI is InChI=1S/C24H25NO5S/c1-15-9-11-18(12-10-15)31(28,29)25-20-8-6-5-7-19(20)24(22(26)23(27)30-4)14-17(3)16(2)13-21(24)25/h5-12,21H,13-14H2,1-4H3/t21-,24+/m0/s1.
What are the key properties of methyl 2-[(4aR,9aS)-2,3-dimethyl-9-(4-methylphenyl)sulfonyl-4,9a-dihydro-1H-carbazol-4a-yl]-2-oxoacetate?
methyl 2-[(4aR,9aS)-2,3-dimethyl-9-(4-methylphenyl)sulfonyl-4,9a-dihydro-1H-carbazol-4a-yl]-2-oxoacetate has a molecular weight of 439.53 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4aR,9aS)-2,3-dimethyl-9-(4-methylphenyl)sulfonyl-4,9a-dihydro-1H-carbazol-4a-yl]-2-oxoacetate is sourced from PubChem (CID 10950243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).