tert-butyl (5aS,10bS,11S)-11-ethenyl-11-[(Z)-2-methoxyethenyl]-6-methyl-10b-[2-[(4-methylphenyl)sulfonylamino]ethyl]-5aH-indolo[2,3-b]quinoline-5-carboxylate

C35H41N3O5S — CID 135011757

IUPACtert-butyl (5aS,10bS,11S)-11-ethenyl-11-[(Z)-2-methoxyethenyl]-6-methyl-10b-[2-[(4-methylphenyl)sulfonylamino]ethyl]-5aH-indolo[2,3-b]quinoline-5-carboxylate
SMILESC=C[C@]1(/C=C\OC)c2ccccc2N(C(=O)OC(C)(C)C)[C@@H]2N(C)c3ccccc3[C@@]21CCNS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C35H41N3O5S/c1-8-34(22-24-42-7)27-13-9-12-16-30(27)38(32(39)43-33(3,4)5)31-35(34,28-14-10-11-15-29(28)37(31)6)21-23-36-44(40,41)26-19-17-25(2)18-20-26/h8-20,22,24,31,36H,1,21,23H2,2-7H3/b24-22-/t31-,34-,35-/m0/s1
InChIKeyMXSOBRNIIGWTQE-GLADSZNNSA-N
MW615.80 g/mol
LogP6.42
Rot. Bonds8

About tert-butyl (5aS,10bS,11S)-11-ethenyl-11-[(Z)-2-methoxyethenyl]-6-methyl-10b-[2-[(4-methylphenyl)sulfonylamino]ethyl]-5aH-indolo[2,3-b]quinoline-5-carboxylate

tert-butyl (5aS,10bS,11S)-11-ethenyl-11-[(Z)-2-methoxyethenyl]-6-methyl-10b-[2-[(4-methylphenyl)sulfonylamino]ethyl]-5aH-indolo[2,3-b]quinoline-5-carboxylate (PubChem CID 135011757) has the molecular formula C35H41N3O5S and a molecular weight of 615.80 g/mol. Its IUPAC name is tert-butyl (5aS,10bS,11S)-11-ethenyl-11-[(Z)-2-methoxyethenyl]-6-methyl-10b-[2-[(4-methylphenyl)sulfonylamino]ethyl]-5aH-indolo[2,3-b]quinoline-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (5aS,10bS,11S)-11-ethenyl-11-[(Z)-2-methoxyethenyl]-6-methyl-10b-[2-[(4-methylphenyl)sulfonylamino]ethyl]-5aH-indolo[2,3-b]quinoline-5-carboxylate
PubChem CID135011757
Molecular FormulaC35H41N3O5S
Molecular Weight615.80 g/mol
Exact Mass615.28
IUPAC Nametert-butyl (5aS,10bS,11S)-11-ethenyl-11-[(Z)-2-methoxyethenyl]-6-methyl-10b-[2-[(4-methylphenyl)sulfonylamino]ethyl]-5aH-indolo[2,3-b]quinoline-5-carboxylate
SMILESC=C[C@]1(/C=C\OC)c2ccccc2N(C(=O)OC(C)(C)C)[C@@H]2N(C)c3ccccc3[C@@]21CCNS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C35H41N3O5S/c1-8-34(22-24-42-7)27-13-9-12-16-30(27)38(32(39)43-33(3,4)5)31-35(34,28-14-10-11-15-29(28)37(31)6)21-23-36-44(40,41)26-19-17-25(2)18-20-26/h8-20,22,24,31,36H,1,21,23H2,2-7H3/b24-22-/t31-,34-,35-/m0/s1
InChIKeyMXSOBRNIIGWTQE-GLADSZNNSA-N
XLogP6.42
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.80
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl (5aS,10bS,11S)-11-ethenyl-11-[(Z)-2-methoxyethenyl]-6-methyl-10b-[2-[(4-methylphenyl)sulfonylamino]ethyl]-5aH-indolo[2,3-b]quinoline-5-carboxylate with MolForge

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Related Compounds

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tert-butyl 1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-oxo-3H-indene-1-carboxylate
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tert-butyl 2-[(4-methylphenyl)sulfonyloxymethyl]-2,3-dihydroindole-1-carboxylate
CID 85217316
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CID 101498271
methyl (2S)-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-oxo-1H-indene-2-carboxylate
CID 102392774
methyl 2-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-oxo-1H-indene-2-carboxylate
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CID 129250649
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CID 170165040
tert-butyl 3-[3-[(4-methylphenyl)sulfonylamino]prop-1-ynyl]indole-1-carboxylate
CID 11281702
ditert-butyl (3aR,8bR)-8b-iodo-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3,4-dicarboxylate
CID 162412549
tert-butyl 3-(4-methylphenyl)sulfonyl-2-(1-phenylethenyl)-2H-benzimidazole-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (5aS,10bS,11S)-11-ethenyl-11-[(Z)-2-methoxyethenyl]-6-methyl-10b-[2-[(4-methylphenyl)sulfonylamino]ethyl]-5aH-indolo[2,3-b]quinoline-5-carboxylate?
The IUPAC name of tert-butyl (5aS,10bS,11S)-11-ethenyl-11-[(Z)-2-methoxyethenyl]-6-methyl-10b-[2-[(4-methylphenyl)sulfonylamino]ethyl]-5aH-indolo[2,3-b]quinoline-5-carboxylate (CID 135011757) is tert-butyl (5aS,10bS,11S)-11-ethenyl-11-[(Z)-2-methoxyethenyl]-6-methyl-10b-[2-[(4-methylphenyl)sulfonylamino]ethyl]-5aH-indolo[2,3-b]quinoline-5-carboxylate.
What is the SMILES notation for tert-butyl (5aS,10bS,11S)-11-ethenyl-11-[(Z)-2-methoxyethenyl]-6-methyl-10b-[2-[(4-methylphenyl)sulfonylamino]ethyl]-5aH-indolo[2,3-b]quinoline-5-carboxylate?
The canonical SMILES for tert-butyl (5aS,10bS,11S)-11-ethenyl-11-[(Z)-2-methoxyethenyl]-6-methyl-10b-[2-[(4-methylphenyl)sulfonylamino]ethyl]-5aH-indolo[2,3-b]quinoline-5-carboxylate is C=C[C@]1(/C=C\OC)c2ccccc2N(C(=O)OC(C)(C)C)[C@@H]2N(C)c3ccccc3[C@@]21CCNS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of tert-butyl (5aS,10bS,11S)-11-ethenyl-11-[(Z)-2-methoxyethenyl]-6-methyl-10b-[2-[(4-methylphenyl)sulfonylamino]ethyl]-5aH-indolo[2,3-b]quinoline-5-carboxylate?
The InChIKey is MXSOBRNIIGWTQE-GLADSZNNSA-N. The full InChI is InChI=1S/C35H41N3O5S/c1-8-34(22-24-42-7)27-13-9-12-16-30(27)38(32(39)43-33(3,4)5)31-35(34,28-14-10-11-15-29(28)37(31)6)21-23-36-44(40,41)26-19-17-25(2)18-20-26/h8-20,22,24,31,36H,1,21,23H2,2-7H3/b24-22-/t31-,34-,35-/m0/s1.
What are the key properties of tert-butyl (5aS,10bS,11S)-11-ethenyl-11-[(Z)-2-methoxyethenyl]-6-methyl-10b-[2-[(4-methylphenyl)sulfonylamino]ethyl]-5aH-indolo[2,3-b]quinoline-5-carboxylate?
tert-butyl (5aS,10bS,11S)-11-ethenyl-11-[(Z)-2-methoxyethenyl]-6-methyl-10b-[2-[(4-methylphenyl)sulfonylamino]ethyl]-5aH-indolo[2,3-b]quinoline-5-carboxylate has a molecular weight of 615.80 g/mol, XLogP of 6.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5aS,10bS,11S)-11-ethenyl-11-[(Z)-2-methoxyethenyl]-6-methyl-10b-[2-[(4-methylphenyl)sulfonylamino]ethyl]-5aH-indolo[2,3-b]quinoline-5-carboxylate is sourced from PubChem (CID 135011757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).