phenyl-(10-phenyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)methanone

C25H22N2O — CID 22396899

IUPACphenyl-(10-phenyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)methanone
SMILESO=C(c1ccccc1)N1CCc2[nH]c3cccc(-c4ccccc4)c3c2CC1
InChIInChI=1S/C25H22N2O/c28-25(19-10-5-2-6-11-19)27-16-14-21-22(15-17-27)26-23-13-7-12-20(24(21)23)18-8-3-1-4-9-18/h1-13,26H,14-17H2
InChIKeyWWARUBIZHSEGHD-UHFFFAOYSA-N
MW366.46 g/mol
LogP5.08
Rot. Bonds2

About phenyl-(10-phenyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)methanone

phenyl-(10-phenyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)methanone (PubChem CID 22396899) has the molecular formula C25H22N2O and a molecular weight of 366.46 g/mol. Its IUPAC name is phenyl-(10-phenyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)methanone.

Molecular Properties

Compound Namephenyl-(10-phenyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)methanone
PubChem CID22396899
Molecular FormulaC25H22N2O
Molecular Weight366.46 g/mol
Exact Mass366.17
IUPAC Namephenyl-(10-phenyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)methanone
SMILESO=C(c1ccccc1)N1CCc2[nH]c3cccc(-c4ccccc4)c3c2CC1
InChIInChI=1S/C25H22N2O/c28-25(19-10-5-2-6-11-19)27-16-14-21-22(15-17-27)26-23-13-7-12-20(24(21)23)18-8-3-1-4-9-18/h1-13,26H,14-17H2
InChIKeyWWARUBIZHSEGHD-UHFFFAOYSA-N
XLogP5.08
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.46
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of phenyl-(10-phenyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)methanone?
The IUPAC name of phenyl-(10-phenyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)methanone (CID 22396899) is phenyl-(10-phenyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)methanone.
What is the SMILES notation for phenyl-(10-phenyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)methanone?
The canonical SMILES for phenyl-(10-phenyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)methanone is O=C(c1ccccc1)N1CCc2[nH]c3cccc(-c4ccccc4)c3c2CC1.
What is the InChIKey of phenyl-(10-phenyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)methanone?
The InChIKey is WWARUBIZHSEGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O/c28-25(19-10-5-2-6-11-19)27-16-14-21-22(15-17-27)26-23-13-7-12-20(24(21)23)18-8-3-1-4-9-18/h1-13,26H,14-17H2.
What are the key properties of phenyl-(10-phenyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)methanone?
phenyl-(10-phenyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)methanone has a molecular weight of 366.46 g/mol, XLogP of 5.08, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-(10-phenyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)methanone is sourced from PubChem (CID 22396899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).