10-[3-(4-phenylphenoxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole

C27H28N2O — CID 10386070

IUPAC10-[3-(4-phenylphenoxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole
SMILESc1ccc(-c2ccc(OCCCc3cccc4[nH]c5c(c34)CCNCC5)cc2)cc1
InChIInChI=1S/C27H28N2O/c1-2-6-20(7-3-1)21-11-13-23(14-12-21)30-19-5-9-22-8-4-10-26-27(22)24-15-17-28-18-16-25(24)29-26/h1-4,6-8,10-14,28-29H,5,9,15-19H2
InChIKeyXCLSPFKEDXVBHG-UHFFFAOYSA-N
MW396.53 g/mol
LogP5.53
Rot. Bonds6

About 10-[3-(4-phenylphenoxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole

10-[3-(4-phenylphenoxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole (PubChem CID 10386070) has the molecular formula C27H28N2O and a molecular weight of 396.53 g/mol. Its IUPAC name is 10-[3-(4-phenylphenoxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole.

Molecular Properties

Compound Name10-[3-(4-phenylphenoxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole
PubChem CID10386070
Molecular FormulaC27H28N2O
Molecular Weight396.53 g/mol
Exact Mass396.22
IUPAC Name10-[3-(4-phenylphenoxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole
SMILESc1ccc(-c2ccc(OCCCc3cccc4[nH]c5c(c34)CCNCC5)cc2)cc1
InChIInChI=1S/C27H28N2O/c1-2-6-20(7-3-1)21-11-13-23(14-12-21)30-19-5-9-22-8-4-10-26-27(22)24-15-17-28-18-16-25(24)29-26/h1-4,6-8,10-14,28-29H,5,9,15-19H2
InChIKeyXCLSPFKEDXVBHG-UHFFFAOYSA-N
XLogP5.53
TPSA37.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 10-[3-(4-phenylphenoxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

10-[3-(1,3-benzodioxol-5-yloxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride
CID 22396657
10-[3-(4-chloro-3-methylphenoxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole
CID 21129483
10-(3-naphthalen-1-yloxypropyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole
CID 21129405
10-[3-(2,4-dimethylphenoxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;ethane
CID 142130625
10-(3-isoquinolin-5-yloxypropyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;dihydrochloride
CID 22396696
10-bromo-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride
CID 142130624
10-(4-propoxynaphthalen-2-yl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole
CID 91478492
1-(6-phenoxyhexyl)-9H-carbazole
CID 141296820
10-(2-fluorophenyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride
CID 22396699
1-phenyl-4-[2-[2-[2-[2-[2-(4-phenylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzene
CID 86003700
4-[5-(4-phenylphenoxy)pentoxy]aniline
CID 24833731
1-chloro-2-(3-phenoxypropyl)benzene
CID 174487660

Frequently Asked Questions

What is the IUPAC name of 10-[3-(4-phenylphenoxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole?
The IUPAC name of 10-[3-(4-phenylphenoxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole (CID 10386070) is 10-[3-(4-phenylphenoxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole.
What is the SMILES notation for 10-[3-(4-phenylphenoxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole?
The canonical SMILES for 10-[3-(4-phenylphenoxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole is c1ccc(-c2ccc(OCCCc3cccc4[nH]c5c(c34)CCNCC5)cc2)cc1.
What is the InChIKey of 10-[3-(4-phenylphenoxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole?
The InChIKey is XCLSPFKEDXVBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O/c1-2-6-20(7-3-1)21-11-13-23(14-12-21)30-19-5-9-22-8-4-10-26-27(22)24-15-17-28-18-16-25(24)29-26/h1-4,6-8,10-14,28-29H,5,9,15-19H2.
What are the key properties of 10-[3-(4-phenylphenoxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole?
10-[3-(4-phenylphenoxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole has a molecular weight of 396.53 g/mol, XLogP of 5.53, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-(4-phenylphenoxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole is sourced from PubChem (CID 10386070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).