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

C22H25Br2ClN2O — CID 22396975

IUPAC10-[3-(2,6-dibromo-4-methylphenoxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride
SMILESCc1cc(Br)c(OCCCc2cccc3[nH]c4c(c23)CCNCC4)c(Br)c1.Cl
InChIInChI=1S/C22H24Br2N2O.ClH/c1-14-12-17(23)22(18(24)13-14)27-11-3-5-15-4-2-6-20-21(15)16-7-9-25-10-8-19(16)26-20;/h2,4,6,12-13,25-26H,3,5,7-11H2,1H3;1H
InChIKeyQWVKNHZOQXBBKP-UHFFFAOYSA-N
MW528.72 g/mol
LogP6.12
Rot. Bonds5

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

10-[3-(2,6-dibromo-4-methylphenoxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride (PubChem CID 22396975) has the molecular formula C22H25Br2ClN2O and a molecular weight of 528.72 g/mol. Its IUPAC name is 10-[3-(2,6-dibromo-4-methylphenoxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride.

Molecular Properties

Compound Name10-[3-(2,6-dibromo-4-methylphenoxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride
PubChem CID22396975
Molecular FormulaC22H25Br2ClN2O
Molecular Weight528.72 g/mol
Exact Mass526.00
IUPAC Name10-[3-(2,6-dibromo-4-methylphenoxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride
SMILESCc1cc(Br)c(OCCCc2cccc3[nH]c4c(c23)CCNCC4)c(Br)c1.Cl
InChIInChI=1S/C22H24Br2N2O.ClH/c1-14-12-17(23)22(18(24)13-14)27-11-3-5-15-4-2-6-20-21(15)16-7-9-25-10-8-19(16)26-20;/h2,4,6,12-13,25-26H,3,5,7-11H2,1H3;1H
InChIKeyQWVKNHZOQXBBKP-UHFFFAOYSA-N
XLogP6.12
TPSA37.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.72
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-[3-(2,6-dibromo-4-methylphenoxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride?
The IUPAC name of 10-[3-(2,6-dibromo-4-methylphenoxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride (CID 22396975) is 10-[3-(2,6-dibromo-4-methylphenoxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride.
What is the SMILES notation for 10-[3-(2,6-dibromo-4-methylphenoxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride?
The canonical SMILES for 10-[3-(2,6-dibromo-4-methylphenoxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride is Cc1cc(Br)c(OCCCc2cccc3[nH]c4c(c23)CCNCC4)c(Br)c1.Cl.
What is the InChIKey of 10-[3-(2,6-dibromo-4-methylphenoxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride?
The InChIKey is QWVKNHZOQXBBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Br2N2O.ClH/c1-14-12-17(23)22(18(24)13-14)27-11-3-5-15-4-2-6-20-21(15)16-7-9-25-10-8-19(16)26-20;/h2,4,6,12-13,25-26H,3,5,7-11H2,1H3;1H.
What are the key properties of 10-[3-(2,6-dibromo-4-methylphenoxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride?
10-[3-(2,6-dibromo-4-methylphenoxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride has a molecular weight of 528.72 g/mol, XLogP of 6.12, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-(2,6-dibromo-4-methylphenoxy)propyl]-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;hydrochloride is sourced from PubChem (CID 22396975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).