3-methylbut-3-enyl (10bR,11R)-6-oxo-10b-phenyl-11H-isoindolo[2,1-a]indole-11-carboxylate

C27H23NO3 — CID 164676216

IUPAC3-methylbut-3-enyl (10bR,11R)-6-oxo-10b-phenyl-11H-isoindolo[2,1-a]indole-11-carboxylate
SMILESC=C(C)CCOC(=O)[C@@H]1c2ccccc2N2C(=O)c3ccccc3[C@]12c1ccccc1
InChIInChI=1S/C27H23NO3/c1-18(2)16-17-31-26(30)24-21-13-7-9-15-23(21)28-25(29)20-12-6-8-14-22(20)27(24,28)19-10-4-3-5-11-19/h3-15,24H,1,16-17H2,2H3/t24-,27+/m0/s1
InChIKeyVNPDZRWHWLSIOT-RPLLCQBOSA-N
MW409.49 g/mol
LogP5.20
Rot. Bonds5

About 3-methylbut-3-enyl (10bR,11R)-6-oxo-10b-phenyl-11H-isoindolo[2,1-a]indole-11-carboxylate

3-methylbut-3-enyl (10bR,11R)-6-oxo-10b-phenyl-11H-isoindolo[2,1-a]indole-11-carboxylate (PubChem CID 164676216) has the molecular formula C27H23NO3 and a molecular weight of 409.49 g/mol. Its IUPAC name is 3-methylbut-3-enyl (10bR,11R)-6-oxo-10b-phenyl-11H-isoindolo[2,1-a]indole-11-carboxylate.

Molecular Properties

Compound Name3-methylbut-3-enyl (10bR,11R)-6-oxo-10b-phenyl-11H-isoindolo[2,1-a]indole-11-carboxylate
PubChem CID164676216
Molecular FormulaC27H23NO3
Molecular Weight409.49 g/mol
Exact Mass409.17
IUPAC Name3-methylbut-3-enyl (10bR,11R)-6-oxo-10b-phenyl-11H-isoindolo[2,1-a]indole-11-carboxylate
SMILESC=C(C)CCOC(=O)[C@@H]1c2ccccc2N2C(=O)c3ccccc3[C@]12c1ccccc1
InChIInChI=1S/C27H23NO3/c1-18(2)16-17-31-26(30)24-21-13-7-9-15-23(21)28-25(29)20-12-6-8-14-22(20)27(24,28)19-10-4-3-5-11-19/h3-15,24H,1,16-17H2,2H3/t24-,27+/m0/s1
InChIKeyVNPDZRWHWLSIOT-RPLLCQBOSA-N
XLogP5.20
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.49
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-methylbut-3-enyl (10bR,11R)-6-oxo-10b-phenyl-11H-isoindolo[2,1-a]indole-11-carboxylate with MolForge

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Related Compounds

Ethyl 2-[4-(1-Oxoisoindolin-2-yl)phenyl]propanoate
CID 10946804
Ethyl 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]propanoate
CID 12404734
Indobufen Impurity 5
CID 15470128
Indobufen Impurity N2
CID 22767614
(10bR,11S)-10b-hydroxy-11-phenyl-11H-isoindolo[2,1-a]indol-6-one
CID 101132842
benzyl 2-[2-(2-methylphenyl)-3-oxo-1H-isoindol-1-yl]acetate
CID 102261834
(10bS,11R)-10b-methyl-11-(2-phenylethynyl)-11H-isoindolo[2,1-a]indol-6-one
CID 132575838
methyl (10bS)-6-oxo-11H-isoindolo[2,1-a]indole-10b-carboxylate
CID 134953120
(10bR)-10b-phenyl-11H-isoindolo[2,1-a]indol-6-one
CID 134953284
(10bR,11S)-6-oxo-10b-(3-phenylmethoxypropyl)-11H-isoindolo[2,1-a]indole-11-carbonitrile
CID 134954136
(10bS)-10b-(4-methylphenyl)-11H-isoindolo[2,1-a]indol-6-one
CID 134961503
(10bR,11S)-10b-methyl-11-(2-phenylethynyl)-11H-isoindolo[2,1-a]indol-6-one
CID 134962677

Frequently Asked Questions

What is the IUPAC name of 3-methylbut-3-enyl (10bR,11R)-6-oxo-10b-phenyl-11H-isoindolo[2,1-a]indole-11-carboxylate?
The IUPAC name of 3-methylbut-3-enyl (10bR,11R)-6-oxo-10b-phenyl-11H-isoindolo[2,1-a]indole-11-carboxylate (CID 164676216) is 3-methylbut-3-enyl (10bR,11R)-6-oxo-10b-phenyl-11H-isoindolo[2,1-a]indole-11-carboxylate.
What is the SMILES notation for 3-methylbut-3-enyl (10bR,11R)-6-oxo-10b-phenyl-11H-isoindolo[2,1-a]indole-11-carboxylate?
The canonical SMILES for 3-methylbut-3-enyl (10bR,11R)-6-oxo-10b-phenyl-11H-isoindolo[2,1-a]indole-11-carboxylate is C=C(C)CCOC(=O)[C@@H]1c2ccccc2N2C(=O)c3ccccc3[C@]12c1ccccc1.
What is the InChIKey of 3-methylbut-3-enyl (10bR,11R)-6-oxo-10b-phenyl-11H-isoindolo[2,1-a]indole-11-carboxylate?
The InChIKey is VNPDZRWHWLSIOT-RPLLCQBOSA-N. The full InChI is InChI=1S/C27H23NO3/c1-18(2)16-17-31-26(30)24-21-13-7-9-15-23(21)28-25(29)20-12-6-8-14-22(20)27(24,28)19-10-4-3-5-11-19/h3-15,24H,1,16-17H2,2H3/t24-,27+/m0/s1.
What are the key properties of 3-methylbut-3-enyl (10bR,11R)-6-oxo-10b-phenyl-11H-isoindolo[2,1-a]indole-11-carboxylate?
3-methylbut-3-enyl (10bR,11R)-6-oxo-10b-phenyl-11H-isoindolo[2,1-a]indole-11-carboxylate has a molecular weight of 409.49 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-3-enyl (10bR,11R)-6-oxo-10b-phenyl-11H-isoindolo[2,1-a]indole-11-carboxylate is sourced from PubChem (CID 164676216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).