10-[3-(1,3-benzodioxol-5-yloxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride

C22H25ClN2O3 — CID 22396657

IUPAC10-[3-(1,3-benzodioxol-5-yloxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride
SMILESCl.c1cc(CCCOc2ccc3c(c2)OCO3)c2c3c([nH]c2c1)CCNCC3
InChIInChI=1S/C22H24N2O3.ClH/c1-3-15(22-17-8-10-23-11-9-18(17)24-19(22)5-1)4-2-12-25-16-6-7-20-21(13-16)27-14-26-20;/h1,3,5-7,13,23-24H,2,4,8-12,14H2;1H
InChIKeyJGUBXLNIQHGOGS-UHFFFAOYSA-N
MW400.91 g/mol
LogP4.02
Rot. Bonds5

About 10-[3-(1,3-benzodioxol-5-yloxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride

10-[3-(1,3-benzodioxol-5-yloxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride (PubChem CID 22396657) has the molecular formula C22H25ClN2O3 and a molecular weight of 400.91 g/mol. Its IUPAC name is 10-[3-(1,3-benzodioxol-5-yloxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride.

Molecular Properties

Compound Name10-[3-(1,3-benzodioxol-5-yloxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride
PubChem CID22396657
Molecular FormulaC22H25ClN2O3
Molecular Weight400.91 g/mol
Exact Mass400.16
IUPAC Name10-[3-(1,3-benzodioxol-5-yloxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride
SMILESCl.c1cc(CCCOc2ccc3c(c2)OCO3)c2c3c([nH]c2c1)CCNCC3
InChIInChI=1S/C22H24N2O3.ClH/c1-3-15(22-17-8-10-23-11-9-18(17)24-19(22)5-1)4-2-12-25-16-6-7-20-21(13-16)27-14-26-20;/h1,3,5-7,13,23-24H,2,4,8-12,14H2;1H
InChIKeyJGUBXLNIQHGOGS-UHFFFAOYSA-N
XLogP4.02
TPSA55.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

10-[3-(4-phenylphenoxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole
CID 10386070
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
1-[3-(1,3-benzodioxol-5-yloxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole
CID 139986030
3-[2-(1,3-benzodioxol-5-yloxy)ethoxy]aniline
CID 39372047
6-[2-(1,3-benzodioxol-5-yloxy)ethyl]-7,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole
CID 22396608
10-bromo-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride
CID 142130624
3-[2-(1,3-benzodioxol-5-yloxy)ethyl]azetidine
CID 107391556
5-(1,3-benzodioxol-5-yloxy)-N-propan-2-ylpentan-1-amine
CID 62452164
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1,4-diazepane
CID 82091513
2-[2-[2-(1,3-benzodioxol-5-yloxy)ethoxy]ethoxy]ethanamine
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Frequently Asked Questions

What is the IUPAC name of 10-[3-(1,3-benzodioxol-5-yloxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride?
The IUPAC name of 10-[3-(1,3-benzodioxol-5-yloxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride (CID 22396657) is 10-[3-(1,3-benzodioxol-5-yloxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride.
What is the SMILES notation for 10-[3-(1,3-benzodioxol-5-yloxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride?
The canonical SMILES for 10-[3-(1,3-benzodioxol-5-yloxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride is Cl.c1cc(CCCOc2ccc3c(c2)OCO3)c2c3c([nH]c2c1)CCNCC3.
What is the InChIKey of 10-[3-(1,3-benzodioxol-5-yloxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride?
The InChIKey is JGUBXLNIQHGOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3.ClH/c1-3-15(22-17-8-10-23-11-9-18(17)24-19(22)5-1)4-2-12-25-16-6-7-20-21(13-16)27-14-26-20;/h1,3,5-7,13,23-24H,2,4,8-12,14H2;1H.
What are the key properties of 10-[3-(1,3-benzodioxol-5-yloxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride?
10-[3-(1,3-benzodioxol-5-yloxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride has a molecular weight of 400.91 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-(1,3-benzodioxol-5-yloxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride is sourced from PubChem (CID 22396657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).