2-benzyl-9-methyl-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole;hydrochloride

C20H23ClN2 — CID 155524557

IUPAC2-benzyl-9-methyl-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole;hydrochloride
SMILESCc1ccc2[nH]c3c(c2c1)CN(Cc1ccccc1)CCC3.Cl
InChIInChI=1S/C20H22N2.ClH/c1-15-9-10-20-17(12-15)18-14-22(11-5-8-19(18)21-20)13-16-6-3-2-4-7-16;/h2-4,6-7,9-10,12,21H,5,8,11,13-14H2,1H3;1H
InChIKeyXTBSNYUIDSMONC-UHFFFAOYSA-N
MW326.87 g/mol
LogP4.85
Rot. Bonds2

About 2-benzyl-9-methyl-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole;hydrochloride

2-benzyl-9-methyl-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole;hydrochloride (PubChem CID 155524557) has the molecular formula C20H23ClN2 and a molecular weight of 326.87 g/mol. Its IUPAC name is 2-benzyl-9-methyl-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole;hydrochloride.

Molecular Properties

Compound Name2-benzyl-9-methyl-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole;hydrochloride
PubChem CID155524557
Molecular FormulaC20H23ClN2
Molecular Weight326.87 g/mol
Exact Mass326.15
IUPAC Name2-benzyl-9-methyl-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole;hydrochloride
SMILESCc1ccc2[nH]c3c(c2c1)CN(Cc1ccccc1)CCC3.Cl
InChIInChI=1S/C20H22N2.ClH/c1-15-9-10-20-17(12-15)18-14-22(11-5-8-19(18)21-20)13-16-6-3-2-4-7-16;/h2-4,6-7,9-10,12,21H,5,8,11,13-14H2,1H3;1H
InChIKeyXTBSNYUIDSMONC-UHFFFAOYSA-N
XLogP4.85
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.87
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-9-methyl-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole;hydrochloride?
The IUPAC name of 2-benzyl-9-methyl-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole;hydrochloride (CID 155524557) is 2-benzyl-9-methyl-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole;hydrochloride.
What is the SMILES notation for 2-benzyl-9-methyl-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole;hydrochloride?
The canonical SMILES for 2-benzyl-9-methyl-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole;hydrochloride is Cc1ccc2[nH]c3c(c2c1)CN(Cc1ccccc1)CCC3.Cl.
What is the InChIKey of 2-benzyl-9-methyl-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole;hydrochloride?
The InChIKey is XTBSNYUIDSMONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2.ClH/c1-15-9-10-20-17(12-15)18-14-22(11-5-8-19(18)21-20)13-16-6-3-2-4-7-16;/h2-4,6-7,9-10,12,21H,5,8,11,13-14H2,1H3;1H.
What are the key properties of 2-benzyl-9-methyl-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole;hydrochloride?
2-benzyl-9-methyl-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole;hydrochloride has a molecular weight of 326.87 g/mol, XLogP of 4.85, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-9-methyl-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole;hydrochloride is sourced from PubChem (CID 155524557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).