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

C27H19N3O3 — CID 134954141

IUPAC(10bR,11S)-10b-[3-(1,3-dioxoisoindol-2-yl)propyl]-6-oxo-11H-isoindolo[2,1-a]indole-11-carbonitrile
SMILESN#C[C@H]1c2ccccc2N2C(=O)c3ccccc3[C@@]12CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C27H19N3O3/c28-16-22-19-10-4-6-13-23(19)30-26(33)20-11-3-5-12-21(20)27(22,30)14-7-15-29-24(31)17-8-1-2-9-18(17)25(29)32/h1-6,8-13,22H,7,14-15H2/t22-,27-/m0/s1
InChIKeySIHLNVFNOUURFD-CUNXSJBXSA-N
MW433.47 g/mol
LogP4.24
Rot. Bonds4

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

(10bR,11S)-10b-[3-(1,3-dioxoisoindol-2-yl)propyl]-6-oxo-11H-isoindolo[2,1-a]indole-11-carbonitrile (PubChem CID 134954141) has the molecular formula C27H19N3O3 and a molecular weight of 433.47 g/mol. Its IUPAC name is (10bR,11S)-10b-[3-(1,3-dioxoisoindol-2-yl)propyl]-6-oxo-11H-isoindolo[2,1-a]indole-11-carbonitrile.

Molecular Properties

Compound Name(10bR,11S)-10b-[3-(1,3-dioxoisoindol-2-yl)propyl]-6-oxo-11H-isoindolo[2,1-a]indole-11-carbonitrile
PubChem CID134954141
Molecular FormulaC27H19N3O3
Molecular Weight433.47 g/mol
Exact Mass433.14
IUPAC Name(10bR,11S)-10b-[3-(1,3-dioxoisoindol-2-yl)propyl]-6-oxo-11H-isoindolo[2,1-a]indole-11-carbonitrile
SMILESN#C[C@H]1c2ccccc2N2C(=O)c3ccccc3[C@@]12CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C27H19N3O3/c28-16-22-19-10-4-6-13-23(19)30-26(33)20-11-3-5-12-21(20)27(22,30)14-7-15-29-24(31)17-8-1-2-9-18(17)25(29)32/h1-6,8-13,22H,7,14-15H2/t22-,27-/m0/s1
InChIKeySIHLNVFNOUURFD-CUNXSJBXSA-N
XLogP4.24
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (10bR,11S)-10b-[3-(1,3-dioxoisoindol-2-yl)propyl]-6-oxo-11H-isoindolo[2,1-a]indole-11-carbonitrile?
The IUPAC name of (10bR,11S)-10b-[3-(1,3-dioxoisoindol-2-yl)propyl]-6-oxo-11H-isoindolo[2,1-a]indole-11-carbonitrile (CID 134954141) is (10bR,11S)-10b-[3-(1,3-dioxoisoindol-2-yl)propyl]-6-oxo-11H-isoindolo[2,1-a]indole-11-carbonitrile.
What is the SMILES notation for (10bR,11S)-10b-[3-(1,3-dioxoisoindol-2-yl)propyl]-6-oxo-11H-isoindolo[2,1-a]indole-11-carbonitrile?
The canonical SMILES for (10bR,11S)-10b-[3-(1,3-dioxoisoindol-2-yl)propyl]-6-oxo-11H-isoindolo[2,1-a]indole-11-carbonitrile is N#C[C@H]1c2ccccc2N2C(=O)c3ccccc3[C@@]12CCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of (10bR,11S)-10b-[3-(1,3-dioxoisoindol-2-yl)propyl]-6-oxo-11H-isoindolo[2,1-a]indole-11-carbonitrile?
The InChIKey is SIHLNVFNOUURFD-CUNXSJBXSA-N. The full InChI is InChI=1S/C27H19N3O3/c28-16-22-19-10-4-6-13-23(19)30-26(33)20-11-3-5-12-21(20)27(22,30)14-7-15-29-24(31)17-8-1-2-9-18(17)25(29)32/h1-6,8-13,22H,7,14-15H2/t22-,27-/m0/s1.
What are the key properties of (10bR,11S)-10b-[3-(1,3-dioxoisoindol-2-yl)propyl]-6-oxo-11H-isoindolo[2,1-a]indole-11-carbonitrile?
(10bR,11S)-10b-[3-(1,3-dioxoisoindol-2-yl)propyl]-6-oxo-11H-isoindolo[2,1-a]indole-11-carbonitrile has a molecular weight of 433.47 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10bR,11S)-10b-[3-(1,3-dioxoisoindol-2-yl)propyl]-6-oxo-11H-isoindolo[2,1-a]indole-11-carbonitrile is sourced from PubChem (CID 134954141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).