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

C25H34N2O — CID 142130625

IUPAC10-[3-(2,4-dimethylphenoxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;ethane
SMILESCC.Cc1ccc(OCCCc2cccc3[nH]c4c(c23)CCNCC4)c(C)c1
InChIInChI=1S/C23H28N2O.C2H6/c1-16-8-9-22(17(2)15-16)26-14-4-6-18-5-3-7-21-23(18)19-10-12-24-13-11-20(19)25-21;1-2/h3,5,7-9,15,24-25H,4,6,10-14H2,1-2H3;1-2H3
InChIKeyGOIWHVGHXBRCJZ-UHFFFAOYSA-N
MW378.56 g/mol
LogP5.51
Rot. Bonds5

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

10-[3-(2,4-dimethylphenoxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;ethane (PubChem CID 142130625) has the molecular formula C25H34N2O and a molecular weight of 378.56 g/mol. Its IUPAC name is 10-[3-(2,4-dimethylphenoxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;ethane.

Molecular Properties

Compound Name10-[3-(2,4-dimethylphenoxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;ethane
PubChem CID142130625
Molecular FormulaC25H34N2O
Molecular Weight378.56 g/mol
Exact Mass378.27
IUPAC Name10-[3-(2,4-dimethylphenoxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;ethane
SMILESCC.Cc1ccc(OCCCc2cccc3[nH]c4c(c23)CCNCC4)c(C)c1
InChIInChI=1S/C23H28N2O.C2H6/c1-16-8-9-22(17(2)15-16)26-14-4-6-18-5-3-7-21-23(18)19-10-12-24-13-11-20(19)25-21;1-2/h3,5,7-9,15,24-25H,4,6,10-14H2,1-2H3;1-2H3
InChIKeyGOIWHVGHXBRCJZ-UHFFFAOYSA-N
XLogP5.51
TPSA37.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.56
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

10-[3-(2-ethylphenoxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole
CID 21129510
10-[3-(2,6-dibromo-4-methylphenoxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride
CID 22396975
10-[3-(4-chloro-3-methylphenoxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole
CID 21129483
10-[3-(4-phenylphenoxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole
CID 10386070
10-[3-[(1E,4Z,6Z,9Z)-8-methylcyclodeca-1,4,6,9-tetraen-1-yl]oxypropyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole
CID 142130560
ethane;8-methyl-2,3,4,5,6,11-hexahydro-1H-azocino[4,5-b]indole
CID 142960260
2-[(2,4-dimethylphenoxy)methyl]benzenethiol
CID 54329729
3-(2,4-dimethylphenoxy)propan-1-amine
CID 14025831
9-(2,4-dimethylphenyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole
CID 23528976
3-[4-(2,4-dimethylphenoxy)butoxy]-2-methylaniline
CID 82097265
1-(2-ethoxyethoxy)-2,4-dimethylbenzene
CID 60644510
1-[3-(2,4-dimethylphenoxy)propoxy]-2-methoxy-4-methylbenzene
CID 2284068

Frequently Asked Questions

What is the IUPAC name of 10-[3-(2,4-dimethylphenoxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;ethane?
The IUPAC name of 10-[3-(2,4-dimethylphenoxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;ethane (CID 142130625) is 10-[3-(2,4-dimethylphenoxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;ethane.
What is the SMILES notation for 10-[3-(2,4-dimethylphenoxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;ethane?
The canonical SMILES for 10-[3-(2,4-dimethylphenoxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;ethane is CC.Cc1ccc(OCCCc2cccc3[nH]c4c(c23)CCNCC4)c(C)c1.
What is the InChIKey of 10-[3-(2,4-dimethylphenoxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;ethane?
The InChIKey is GOIWHVGHXBRCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O.C2H6/c1-16-8-9-22(17(2)15-16)26-14-4-6-18-5-3-7-21-23(18)19-10-12-24-13-11-20(19)25-21;1-2/h3,5,7-9,15,24-25H,4,6,10-14H2,1-2H3;1-2H3.
What are the key properties of 10-[3-(2,4-dimethylphenoxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;ethane?
10-[3-(2,4-dimethylphenoxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;ethane has a molecular weight of 378.56 g/mol, XLogP of 5.51, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-(2,4-dimethylphenoxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;ethane is sourced from PubChem (CID 142130625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).