4-(5,6,11,12-tetrahydroindolo[3,2-c][1]benzazepin-12-yl)benzonitrile

C23H17N3 — CID 42605148

IUPAC4-(5,6,11,12-tetrahydroindolo[3,2-c][1]benzazepin-12-yl)benzonitrile
SMILESN#Cc1ccc(C2Nc3ccccc3Cc3[nH]c4ccccc4c32)cc1
InChIInChI=1S/C23H17N3/c24-14-15-9-11-16(12-10-15)23-22-18-6-2-4-8-20(18)25-21(22)13-17-5-1-3-7-19(17)26-23/h1-12,23,25-26H,13H2
InChIKeyVPXGWWJDWLLARR-UHFFFAOYSA-N
MW335.41 g/mol
LogP5.15
Rot. Bonds1

About 4-(5,6,11,12-tetrahydroindolo[3,2-c][1]benzazepin-12-yl)benzonitrile

4-(5,6,11,12-tetrahydroindolo[3,2-c][1]benzazepin-12-yl)benzonitrile (PubChem CID 42605148) has the molecular formula C23H17N3 and a molecular weight of 335.41 g/mol. Its IUPAC name is 4-(5,6,11,12-tetrahydroindolo[3,2-c][1]benzazepin-12-yl)benzonitrile.

Molecular Properties

Compound Name4-(5,6,11,12-tetrahydroindolo[3,2-c][1]benzazepin-12-yl)benzonitrile
PubChem CID42605148
Molecular FormulaC23H17N3
Molecular Weight335.41 g/mol
Exact Mass335.14
IUPAC Name4-(5,6,11,12-tetrahydroindolo[3,2-c][1]benzazepin-12-yl)benzonitrile
SMILESN#Cc1ccc(C2Nc3ccccc3Cc3[nH]c4ccccc4c32)cc1
InChIInChI=1S/C23H17N3/c24-14-15-9-11-16(12-10-15)23-22-18-6-2-4-8-20(18)25-21(22)13-17-5-1-3-7-19(17)26-23/h1-12,23,25-26H,13H2
InChIKeyVPXGWWJDWLLARR-UHFFFAOYSA-N
XLogP5.15
TPSA51.61 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.41
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

10,11-dihydro-5H-indolo[3,2-b]quinoline
CID 134852787
6-ethyl-5,6,7,12-tetrahydroindolo[2,3-c][1]benzazepine
CID 42604913
4-(2-methyl-1H-indol-3-yl)benzonitrile
CID 39231480
4-(2-phenyl-1H-indol-3-yl)benzonitrile
CID 12065987
9H-carbazole-3-carbonitrile
CID 21107343
9H-carbazole-3-carbonitrile;hydrochloride
CID 153357556
11-oxo-5,6-dihydrobenzo[b]carbazole-3-carbonitrile
CID 90238920
(2S)-N-(4-cyanophenyl)-2,3-dihydro-1H-indole-2-carboxamide
CID 61148170
N-(4-cyanophenyl)-N-methyl-2,3-dihydro-1H-indole-2-carboxamide
CID 76979846
1-cyclobutyl-1,2,3,4-tetrahydrocyclopenta[b]indole
CID 173177006
(4R)-4-methyl-2,3,4,9-tetrahydro-1H-carbazole
CID 9350450
4-[(10R)-12-oxo-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-10-yl]benzonitrile
CID 25055616

Frequently Asked Questions

What is the IUPAC name of 4-(5,6,11,12-tetrahydroindolo[3,2-c][1]benzazepin-12-yl)benzonitrile?
The IUPAC name of 4-(5,6,11,12-tetrahydroindolo[3,2-c][1]benzazepin-12-yl)benzonitrile (CID 42605148) is 4-(5,6,11,12-tetrahydroindolo[3,2-c][1]benzazepin-12-yl)benzonitrile.
What is the SMILES notation for 4-(5,6,11,12-tetrahydroindolo[3,2-c][1]benzazepin-12-yl)benzonitrile?
The canonical SMILES for 4-(5,6,11,12-tetrahydroindolo[3,2-c][1]benzazepin-12-yl)benzonitrile is N#Cc1ccc(C2Nc3ccccc3Cc3[nH]c4ccccc4c32)cc1.
What is the InChIKey of 4-(5,6,11,12-tetrahydroindolo[3,2-c][1]benzazepin-12-yl)benzonitrile?
The InChIKey is VPXGWWJDWLLARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3/c24-14-15-9-11-16(12-10-15)23-22-18-6-2-4-8-20(18)25-21(22)13-17-5-1-3-7-19(17)26-23/h1-12,23,25-26H,13H2.
What are the key properties of 4-(5,6,11,12-tetrahydroindolo[3,2-c][1]benzazepin-12-yl)benzonitrile?
4-(5,6,11,12-tetrahydroindolo[3,2-c][1]benzazepin-12-yl)benzonitrile has a molecular weight of 335.41 g/mol, XLogP of 5.15, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6,11,12-tetrahydroindolo[3,2-c][1]benzazepin-12-yl)benzonitrile is sourced from PubChem (CID 42605148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).