methyl (3aS)-9-(4-methylphenyl)sulfonyl-4,10-dihydro-1H-indolizino[6,7-b]indole-3a-carboxylate

C23H22N2O4S — CID 53491443

IUPACmethyl (3aS)-9-(4-methylphenyl)sulfonyl-4,10-dihydro-1H-indolizino[6,7-b]indole-3a-carboxylate
SMILESCOC(=O)[C@]12C=CCN1Cc1c(c3ccccc3n1S(=O)(=O)c1ccc(C)cc1)C2
InChIInChI=1S/C23H22N2O4S/c1-16-8-10-17(11-9-16)30(27,28)25-20-7-4-3-6-18(20)19-14-23(22(26)29-2)12-5-13-24(23)15-21(19)25/h3-12H,13-15H2,1-2H3/t23-/m1/s1
InChIKeyATNMPLLBLXSCCW-HSZRJFAPSA-N
MW422.51 g/mol
LogP3.03
Rot. Bonds3

About methyl (3aS)-9-(4-methylphenyl)sulfonyl-4,10-dihydro-1H-indolizino[6,7-b]indole-3a-carboxylate

methyl (3aS)-9-(4-methylphenyl)sulfonyl-4,10-dihydro-1H-indolizino[6,7-b]indole-3a-carboxylate (PubChem CID 53491443) has the molecular formula C23H22N2O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is methyl (3aS)-9-(4-methylphenyl)sulfonyl-4,10-dihydro-1H-indolizino[6,7-b]indole-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aS)-9-(4-methylphenyl)sulfonyl-4,10-dihydro-1H-indolizino[6,7-b]indole-3a-carboxylate
PubChem CID53491443
Molecular FormulaC23H22N2O4S
Molecular Weight422.51 g/mol
Exact Mass422.13
IUPAC Namemethyl (3aS)-9-(4-methylphenyl)sulfonyl-4,10-dihydro-1H-indolizino[6,7-b]indole-3a-carboxylate
SMILESCOC(=O)[C@]12C=CCN1Cc1c(c3ccccc3n1S(=O)(=O)c1ccc(C)cc1)C2
InChIInChI=1S/C23H22N2O4S/c1-16-8-10-17(11-9-16)30(27,28)25-20-7-4-3-6-18(20)19-14-23(22(26)29-2)12-5-13-24(23)15-21(19)25/h3-12H,13-15H2,1-2H3/t23-/m1/s1
InChIKeyATNMPLLBLXSCCW-HSZRJFAPSA-N
XLogP3.03
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (12bS)-1-ethyl-12-(4-methylphenyl)sulfonyl-2-oxo-4,6,7,12b-tetrahydro-3H-indolo[2,3-a]quinolizine-1-carboxylate
CID 102277029
3-hydroxy-1-(4-methylphenyl)sulfonylindole-2-carboxamide
CID 133054783
2,9-bis-(4-methylphenyl)sulfonyl-1,3-dihydropyrido[3,4-b]indol-4-one
CID 138982150
4-ethenyl-9-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydrocarbazole
CID 24874540
methyl (11S,15R)-15-hydroxy-4-methoxy-8-(4-methylphenyl)sulfonyl-8-azatetracyclo[7.6.0.02,7.011,15]pentadeca-1(9),2(7),3,5-tetraene-11-carboxylate
CID 132938612
ethyl 5-(4-methylphenyl)sulfonyl-7,8-dihydro-6H-cyclohepta[b]indole-9-carboxylate
CID 102106611
2-(4-bromophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1H-cyclopenta[b]indole
CID 132600980
1-[3-methyl-1-(4-methylphenyl)sulfonylindol-2-yl]-3-phenylprop-2-yn-1-one
CID 134852452
methyl 1,4-dimethyl-5-(4-methylphenyl)sulfonylpyrido[4,3-b]indole-3-carboxylate
CID 135033651
methyl 2-[3-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonylindol-2-yl]acetate
CID 134933724
methyl 1,4-dimethyl-9-(4-methylphenyl)sulfonylpyrido[3,4-b]indole-3-carboxylate
CID 135033650
(1S,12R)-9-(4-methylphenyl)sulfonyl-9-azatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-15-one
CID 162413828

Frequently Asked Questions

What is the IUPAC name of methyl (3aS)-9-(4-methylphenyl)sulfonyl-4,10-dihydro-1H-indolizino[6,7-b]indole-3a-carboxylate?
The IUPAC name of methyl (3aS)-9-(4-methylphenyl)sulfonyl-4,10-dihydro-1H-indolizino[6,7-b]indole-3a-carboxylate (CID 53491443) is methyl (3aS)-9-(4-methylphenyl)sulfonyl-4,10-dihydro-1H-indolizino[6,7-b]indole-3a-carboxylate.
What is the SMILES notation for methyl (3aS)-9-(4-methylphenyl)sulfonyl-4,10-dihydro-1H-indolizino[6,7-b]indole-3a-carboxylate?
The canonical SMILES for methyl (3aS)-9-(4-methylphenyl)sulfonyl-4,10-dihydro-1H-indolizino[6,7-b]indole-3a-carboxylate is COC(=O)[C@]12C=CCN1Cc1c(c3ccccc3n1S(=O)(=O)c1ccc(C)cc1)C2.
What is the InChIKey of methyl (3aS)-9-(4-methylphenyl)sulfonyl-4,10-dihydro-1H-indolizino[6,7-b]indole-3a-carboxylate?
The InChIKey is ATNMPLLBLXSCCW-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H22N2O4S/c1-16-8-10-17(11-9-16)30(27,28)25-20-7-4-3-6-18(20)19-14-23(22(26)29-2)12-5-13-24(23)15-21(19)25/h3-12H,13-15H2,1-2H3/t23-/m1/s1.
What are the key properties of methyl (3aS)-9-(4-methylphenyl)sulfonyl-4,10-dihydro-1H-indolizino[6,7-b]indole-3a-carboxylate?
methyl (3aS)-9-(4-methylphenyl)sulfonyl-4,10-dihydro-1H-indolizino[6,7-b]indole-3a-carboxylate has a molecular weight of 422.51 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS)-9-(4-methylphenyl)sulfonyl-4,10-dihydro-1H-indolizino[6,7-b]indole-3a-carboxylate is sourced from PubChem (CID 53491443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).