(10bR,11S)-6-oxo-10b-(3-phenylmethoxypropyl)-11H-isoindolo[2,1-a]indole-11-carbonitrile

C26H22N2O2 — CID 134954136

IUPAC(10bR,11S)-6-oxo-10b-(3-phenylmethoxypropyl)-11H-isoindolo[2,1-a]indole-11-carbonitrile
SMILESN#C[C@H]1c2ccccc2N2C(=O)c3ccccc3[C@@]12CCCOCc1ccccc1
InChIInChI=1S/C26H22N2O2/c27-17-23-20-11-5-7-14-24(20)28-25(29)21-12-4-6-13-22(21)26(23,28)15-8-16-30-18-19-9-2-1-3-10-19/h1-7,9-14,23H,8,15-16,18H2/t23-,26-/m0/s1
InChIKeyURYPGVYGQCGFKQ-OZXSUGGESA-N
MW394.47 g/mol
LogP5.16
Rot. Bonds6

About (10bR,11S)-6-oxo-10b-(3-phenylmethoxypropyl)-11H-isoindolo[2,1-a]indole-11-carbonitrile

(10bR,11S)-6-oxo-10b-(3-phenylmethoxypropyl)-11H-isoindolo[2,1-a]indole-11-carbonitrile (PubChem CID 134954136) has the molecular formula C26H22N2O2 and a molecular weight of 394.47 g/mol. Its IUPAC name is (10bR,11S)-6-oxo-10b-(3-phenylmethoxypropyl)-11H-isoindolo[2,1-a]indole-11-carbonitrile.

Molecular Properties

Compound Name(10bR,11S)-6-oxo-10b-(3-phenylmethoxypropyl)-11H-isoindolo[2,1-a]indole-11-carbonitrile
PubChem CID134954136
Molecular FormulaC26H22N2O2
Molecular Weight394.47 g/mol
Exact Mass394.17
IUPAC Name(10bR,11S)-6-oxo-10b-(3-phenylmethoxypropyl)-11H-isoindolo[2,1-a]indole-11-carbonitrile
SMILESN#C[C@H]1c2ccccc2N2C(=O)c3ccccc3[C@@]12CCCOCc1ccccc1
InChIInChI=1S/C26H22N2O2/c27-17-23-20-11-5-7-14-24(20)28-25(29)21-12-4-6-13-22(21)26(23,28)15-8-16-30-18-19-9-2-1-3-10-19/h1-7,9-14,23H,8,15-16,18H2/t23-,26-/m0/s1
InChIKeyURYPGVYGQCGFKQ-OZXSUGGESA-N
XLogP5.16
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.47
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(10bR,11S)-10b-[3-(1,3-dioxoisoindol-2-yl)propyl]-6-oxo-11H-isoindolo[2,1-a]indole-11-carbonitrile
CID 134954141
3-(3-phenylmethoxypropoxy)propanenitrile
CID 170395256
6-(3-phenylmethoxypropyl)-7-oxabicyclo[4.1.0]heptan-2-one
CID 11807429
cyanomethyl(2-phenylmethoxyethyl)azanium
CID 140671174
3-oxo-6-phenylmethoxyhexanenitrile
CID 14769837
3-amino-1-(3-phenylmethoxypropyl)azetidin-2-one
CID 130948949
2-[2-(2-phenylmethoxyethoxy)ethyl]isoindole-1,3-dione
CID 51354396
2-(1-fluoro-5-phenylmethoxypentan-2-yl)isoindole-1,3-dione
CID 14499625
3-[1-(chloromethyl)-2-methylcyclopropyl]propoxymethylbenzene
CID 165445447
(4R)-4-(2-phenylmethoxyethyl)cyclohex-2-en-1-one
CID 132584785
(6S)-2,2-dimethyl-6-(3-phenylmethoxypropyl)-1,3-dioxane-4-carbonitrile
CID 11460449
2-(3-phenylmethoxypropoxy)acetaldehyde
CID 135080827

Frequently Asked Questions

What is the IUPAC name of (10bR,11S)-6-oxo-10b-(3-phenylmethoxypropyl)-11H-isoindolo[2,1-a]indole-11-carbonitrile?
The IUPAC name of (10bR,11S)-6-oxo-10b-(3-phenylmethoxypropyl)-11H-isoindolo[2,1-a]indole-11-carbonitrile (CID 134954136) is (10bR,11S)-6-oxo-10b-(3-phenylmethoxypropyl)-11H-isoindolo[2,1-a]indole-11-carbonitrile.
What is the SMILES notation for (10bR,11S)-6-oxo-10b-(3-phenylmethoxypropyl)-11H-isoindolo[2,1-a]indole-11-carbonitrile?
The canonical SMILES for (10bR,11S)-6-oxo-10b-(3-phenylmethoxypropyl)-11H-isoindolo[2,1-a]indole-11-carbonitrile is N#C[C@H]1c2ccccc2N2C(=O)c3ccccc3[C@@]12CCCOCc1ccccc1.
What is the InChIKey of (10bR,11S)-6-oxo-10b-(3-phenylmethoxypropyl)-11H-isoindolo[2,1-a]indole-11-carbonitrile?
The InChIKey is URYPGVYGQCGFKQ-OZXSUGGESA-N. The full InChI is InChI=1S/C26H22N2O2/c27-17-23-20-11-5-7-14-24(20)28-25(29)21-12-4-6-13-22(21)26(23,28)15-8-16-30-18-19-9-2-1-3-10-19/h1-7,9-14,23H,8,15-16,18H2/t23-,26-/m0/s1.
What are the key properties of (10bR,11S)-6-oxo-10b-(3-phenylmethoxypropyl)-11H-isoindolo[2,1-a]indole-11-carbonitrile?
(10bR,11S)-6-oxo-10b-(3-phenylmethoxypropyl)-11H-isoindolo[2,1-a]indole-11-carbonitrile has a molecular weight of 394.47 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10bR,11S)-6-oxo-10b-(3-phenylmethoxypropyl)-11H-isoindolo[2,1-a]indole-11-carbonitrile is sourced from PubChem (CID 134954136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).