tert-butyl (5aS,10bR,11R)-6-methyl-10b-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2'-oxo-10-[(Z)-3-oxobut-1-enyl]spiro[5aH-indolo[2,3-b]quinoline-11,3'-pyrrolidine]-5-carboxylate

C35H44N4O6 — CID 101498271

IUPACtert-butyl (5aS,10bR,11R)-6-methyl-10b-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2'-oxo-10-[(Z)-3-oxobut-1-enyl]spiro[5aH-indolo[2,3-b]quinoline-11,3'-pyrrolidine]-5-carboxylate
SMILESCC(=O)/C=C\c1cccc2c1[C@@]1(CCNC(=O)OC(C)(C)C)[C@@H](N2C)N(C(=O)OC(C)(C)C)c2ccccc2[C@]12CCNC2=O
InChIInChI=1S/C35H44N4O6/c1-22(40)16-17-23-12-11-15-26-27(23)35(19-21-37-30(42)44-32(2,3)4)29(38(26)8)39(31(43)45-33(5,6)7)25-14-10-9-13-24(25)34(35)18-20-36-28(34)41/h9-17,29H,18-21H2,1-8H3,(H,36,41)(H,37,42)/b17-16-/t29-,34-,35-/m0/s1
InChIKeyFEOLKSMXOLTXSX-QGBURSIGSA-N
MW616.76 g/mol
LogP5.43
Rot. Bonds5

About tert-butyl (5aS,10bR,11R)-6-methyl-10b-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2'-oxo-10-[(Z)-3-oxobut-1-enyl]spiro[5aH-indolo[2,3-b]quinoline-11,3'-pyrrolidine]-5-carboxylate

tert-butyl (5aS,10bR,11R)-6-methyl-10b-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2'-oxo-10-[(Z)-3-oxobut-1-enyl]spiro[5aH-indolo[2,3-b]quinoline-11,3'-pyrrolidine]-5-carboxylate (PubChem CID 101498271) has the molecular formula C35H44N4O6 and a molecular weight of 616.76 g/mol. Its IUPAC name is tert-butyl (5aS,10bR,11R)-6-methyl-10b-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2'-oxo-10-[(Z)-3-oxobut-1-enyl]spiro[5aH-indolo[2,3-b]quinoline-11,3'-pyrrolidine]-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (5aS,10bR,11R)-6-methyl-10b-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2'-oxo-10-[(Z)-3-oxobut-1-enyl]spiro[5aH-indolo[2,3-b]quinoline-11,3'-pyrrolidine]-5-carboxylate
PubChem CID101498271
Molecular FormulaC35H44N4O6
Molecular Weight616.76 g/mol
Exact Mass616.33
IUPAC Nametert-butyl (5aS,10bR,11R)-6-methyl-10b-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2'-oxo-10-[(Z)-3-oxobut-1-enyl]spiro[5aH-indolo[2,3-b]quinoline-11,3'-pyrrolidine]-5-carboxylate
SMILESCC(=O)/C=C\c1cccc2c1[C@@]1(CCNC(=O)OC(C)(C)C)[C@@H](N2C)N(C(=O)OC(C)(C)C)c2ccccc2[C@]12CCNC2=O
InChIInChI=1S/C35H44N4O6/c1-22(40)16-17-23-12-11-15-26-27(23)35(19-21-37-30(42)44-32(2,3)4)29(38(26)8)39(31(43)45-33(5,6)7)25-14-10-9-13-24(25)34(35)18-20-36-28(34)41/h9-17,29H,18-21H2,1-8H3,(H,36,41)(H,37,42)/b17-16-/t29-,34-,35-/m0/s1
InChIKeyFEOLKSMXOLTXSX-QGBURSIGSA-N
XLogP5.43
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.76
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl (5aS,10bR,11R)-6-methyl-10b-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2'-oxo-10-[(Z)-3-oxobut-1-enyl]spiro[5aH-indolo[2,3-b]quinoline-11,3'-pyrrolidine]-5-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[2-(methoxycarbonylamino)ethyl]-3-[3-[2-(methoxycarbonylamino)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoindol-3-yl]-2-oxoindole-1-carboxylate
CID 72662430
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
tert-butyl (2R,3R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-phenyl-2,3-dihydroindole-1-carboxylate
CID 134960195
ditert-butyl (3aR,8bR)-8b-iodo-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3,4-dicarboxylate
CID 162412549
tert-butyl 8-[(E)-3-oxobut-1-enyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 156832114
tert-butyl N-[2-(2-oxo-3-prop-2-enyl-1H-indol-3-yl)ethyl]carbamate
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3-O,4-O-ditert-butyl 2-O-methyl (2S,3aS,8bR)-8b-[(2S,3aS,8bR)-2-methoxycarbonyl-3,4-bis[(2-methylpropan-2-yl)oxycarbonyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate
CID 102390795
ditert-butyl (1S,6S,14S)-20-bromo-15-methyl-5-oxo-4,13,15-triazapentacyclo[12.7.0.01,6.07,12.016,21]henicosa-7,9,11,16(21),17,19-hexaene-4,13-dicarboxylate
CID 134955876
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CID 132572136
tert-butyl N-[2-[(12aS)-12-oxoindolo[1,2-c]quinazolin-12a-yl]ethyl]carbamate
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CID 115059235

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5aS,10bR,11R)-6-methyl-10b-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2'-oxo-10-[(Z)-3-oxobut-1-enyl]spiro[5aH-indolo[2,3-b]quinoline-11,3'-pyrrolidine]-5-carboxylate?
The IUPAC name of tert-butyl (5aS,10bR,11R)-6-methyl-10b-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2'-oxo-10-[(Z)-3-oxobut-1-enyl]spiro[5aH-indolo[2,3-b]quinoline-11,3'-pyrrolidine]-5-carboxylate (CID 101498271) is tert-butyl (5aS,10bR,11R)-6-methyl-10b-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2'-oxo-10-[(Z)-3-oxobut-1-enyl]spiro[5aH-indolo[2,3-b]quinoline-11,3'-pyrrolidine]-5-carboxylate.
What is the SMILES notation for tert-butyl (5aS,10bR,11R)-6-methyl-10b-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2'-oxo-10-[(Z)-3-oxobut-1-enyl]spiro[5aH-indolo[2,3-b]quinoline-11,3'-pyrrolidine]-5-carboxylate?
The canonical SMILES for tert-butyl (5aS,10bR,11R)-6-methyl-10b-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2'-oxo-10-[(Z)-3-oxobut-1-enyl]spiro[5aH-indolo[2,3-b]quinoline-11,3'-pyrrolidine]-5-carboxylate is CC(=O)/C=C\c1cccc2c1[C@@]1(CCNC(=O)OC(C)(C)C)[C@@H](N2C)N(C(=O)OC(C)(C)C)c2ccccc2[C@]12CCNC2=O.
What is the InChIKey of tert-butyl (5aS,10bR,11R)-6-methyl-10b-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2'-oxo-10-[(Z)-3-oxobut-1-enyl]spiro[5aH-indolo[2,3-b]quinoline-11,3'-pyrrolidine]-5-carboxylate?
The InChIKey is FEOLKSMXOLTXSX-QGBURSIGSA-N. The full InChI is InChI=1S/C35H44N4O6/c1-22(40)16-17-23-12-11-15-26-27(23)35(19-21-37-30(42)44-32(2,3)4)29(38(26)8)39(31(43)45-33(5,6)7)25-14-10-9-13-24(25)34(35)18-20-36-28(34)41/h9-17,29H,18-21H2,1-8H3,(H,36,41)(H,37,42)/b17-16-/t29-,34-,35-/m0/s1.
What are the key properties of tert-butyl (5aS,10bR,11R)-6-methyl-10b-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2'-oxo-10-[(Z)-3-oxobut-1-enyl]spiro[5aH-indolo[2,3-b]quinoline-11,3'-pyrrolidine]-5-carboxylate?
tert-butyl (5aS,10bR,11R)-6-methyl-10b-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2'-oxo-10-[(Z)-3-oxobut-1-enyl]spiro[5aH-indolo[2,3-b]quinoline-11,3'-pyrrolidine]-5-carboxylate has a molecular weight of 616.76 g/mol, XLogP of 5.43, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5aS,10bR,11R)-6-methyl-10b-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2'-oxo-10-[(Z)-3-oxobut-1-enyl]spiro[5aH-indolo[2,3-b]quinoline-11,3'-pyrrolidine]-5-carboxylate is sourced from PubChem (CID 101498271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).