4-[4-(1H-indol-3-yl)-2,3-dihydro-1,5-benzoxazepin-2-yl]-N,N-dimethylaniline

C25H23N3O — CID 135447802

IUPAC4-[4-(1H-indol-3-yl)-2,3-dihydro-1,5-benzoxazepin-2-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C2CC(c3c[nH]c4ccccc34)=Nc3ccccc3O2)cc1
InChIInChI=1S/C25H23N3O/c1-28(2)18-13-11-17(12-14-18)25-15-23(27-22-9-5-6-10-24(22)29-25)20-16-26-21-8-4-3-7-19(20)21/h3-14,16,25-26H,15H2,1-2H3
InChIKeyLSAVXUACDZLFCI-UHFFFAOYSA-N
MW381.48 g/mol
LogP5.88
Rot. Bonds3

About 4-[4-(1H-indol-3-yl)-2,3-dihydro-1,5-benzoxazepin-2-yl]-N,N-dimethylaniline

4-[4-(1H-indol-3-yl)-2,3-dihydro-1,5-benzoxazepin-2-yl]-N,N-dimethylaniline (PubChem CID 135447802) has the molecular formula C25H23N3O and a molecular weight of 381.48 g/mol. Its IUPAC name is 4-[4-(1H-indol-3-yl)-2,3-dihydro-1,5-benzoxazepin-2-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[4-(1H-indol-3-yl)-2,3-dihydro-1,5-benzoxazepin-2-yl]-N,N-dimethylaniline
PubChem CID135447802
Molecular FormulaC25H23N3O
Molecular Weight381.48 g/mol
Exact Mass381.18
IUPAC Name4-[4-(1H-indol-3-yl)-2,3-dihydro-1,5-benzoxazepin-2-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C2CC(c3c[nH]c4ccccc34)=Nc3ccccc3O2)cc1
InChIInChI=1S/C25H23N3O/c1-28(2)18-13-11-17(12-14-18)25-15-23(27-22-9-5-6-10-24(22)29-25)20-16-26-21-8-4-3-7-19(20)21/h3-14,16,25-26H,15H2,1-2H3
InChIKeyLSAVXUACDZLFCI-UHFFFAOYSA-N
XLogP5.88
TPSA40.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.48
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[4-(dimethylamino)phenyl]-2,3-dihydrochromen-4-one
CID 70503591
6-[4-(dimethylamino)phenyl]-4-(1H-indol-3-yl)cyclohexa-1,3-diene-1-carbaldehyde
CID 24859407
2-(1H-indol-3-yl)-3H-indole
CID 163416742
3-[(2R)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-1H-indole
CID 137097331
2-chloro-N-[[2-[4-(dimethylamino)phenyl]-4-(1H-indol-3-yl)-2,3-dihydro-1,5-benzothiazepin-3-yl]methyl]aniline
CID 135531084
2-(4-methoxyphenyl)-N,N-diphenyl-2,3-dihydro-1,5-benzoxazepin-4-amine
CID 11327614
3-[(4R)-4-methyl-3,4-dihydro-2H-pyrrol-5-yl]-1H-indole
CID 137097329
[5-(1H-indol-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 137279262
7-(dimethylamino)-2-phenyl-2,3-dihydrochromen-4-one
CID 13393781
3-chloro-N-[[4-(1H-indol-3-yl)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]methyl]aniline
CID 135404824
5-amino-4-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)-6,7,8,9-tetrahydro-4H-pyrano[2,3-b]quinoline-3-carbonitrile
CID 166450367
7-(1H-indol-3-yl)-5-phenyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine
CID 135511909

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1H-indol-3-yl)-2,3-dihydro-1,5-benzoxazepin-2-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[4-(1H-indol-3-yl)-2,3-dihydro-1,5-benzoxazepin-2-yl]-N,N-dimethylaniline (CID 135447802) is 4-[4-(1H-indol-3-yl)-2,3-dihydro-1,5-benzoxazepin-2-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[4-(1H-indol-3-yl)-2,3-dihydro-1,5-benzoxazepin-2-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[4-(1H-indol-3-yl)-2,3-dihydro-1,5-benzoxazepin-2-yl]-N,N-dimethylaniline is CN(C)c1ccc(C2CC(c3c[nH]c4ccccc34)=Nc3ccccc3O2)cc1.
What is the InChIKey of 4-[4-(1H-indol-3-yl)-2,3-dihydro-1,5-benzoxazepin-2-yl]-N,N-dimethylaniline?
The InChIKey is LSAVXUACDZLFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O/c1-28(2)18-13-11-17(12-14-18)25-15-23(27-22-9-5-6-10-24(22)29-25)20-16-26-21-8-4-3-7-19(20)21/h3-14,16,25-26H,15H2,1-2H3.
What are the key properties of 4-[4-(1H-indol-3-yl)-2,3-dihydro-1,5-benzoxazepin-2-yl]-N,N-dimethylaniline?
4-[4-(1H-indol-3-yl)-2,3-dihydro-1,5-benzoxazepin-2-yl]-N,N-dimethylaniline has a molecular weight of 381.48 g/mol, XLogP of 5.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1H-indol-3-yl)-2,3-dihydro-1,5-benzoxazepin-2-yl]-N,N-dimethylaniline is sourced from PubChem (CID 135447802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).