2-(4-phenylbutyl)-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole;hydrochloride

C22H27ClN2 — CID 155549427

IUPAC2-(4-phenylbutyl)-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole;hydrochloride
SMILESCl.c1ccc(CCCCN2CCCc3[nH]c4ccccc4c3C2)cc1
InChIInChI=1S/C22H26N2.ClH/c1-2-9-18(10-3-1)11-6-7-15-24-16-8-14-22-20(17-24)19-12-4-5-13-21(19)23-22;/h1-5,9-10,12-13,23H,6-8,11,14-17H2;1H
InChIKeyLZSQOYVTOYGVCC-UHFFFAOYSA-N
MW354.93 g/mol
LogP5.36
Rot. Bonds5

About 2-(4-phenylbutyl)-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole;hydrochloride

2-(4-phenylbutyl)-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole;hydrochloride (PubChem CID 155549427) has the molecular formula C22H27ClN2 and a molecular weight of 354.93 g/mol. Its IUPAC name is 2-(4-phenylbutyl)-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole;hydrochloride.

Molecular Properties

Compound Name2-(4-phenylbutyl)-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole;hydrochloride
PubChem CID155549427
Molecular FormulaC22H27ClN2
Molecular Weight354.93 g/mol
Exact Mass354.19
IUPAC Name2-(4-phenylbutyl)-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole;hydrochloride
SMILESCl.c1ccc(CCCCN2CCCc3[nH]c4ccccc4c3C2)cc1
InChIInChI=1S/C22H26N2.ClH/c1-2-9-18(10-3-1)11-6-7-15-24-16-8-14-22-20(17-24)19-12-4-5-13-21(19)23-22;/h1-5,9-10,12-13,23H,6-8,11,14-17H2;1H
InChIKeyLZSQOYVTOYGVCC-UHFFFAOYSA-N
XLogP5.36
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.93
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(3-phenoxypropyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 22980542
8-fluoro-2-[4-(4-fluorophenyl)butyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 124781824
1-(11-phenylundecyl)piperidine;hydrochloride
CID 173446957
1-(4-phenylbutyl)piperidin-3-one
CID 114333663
2-benzyl-9-methyl-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole;hydrochloride
CID 155524557
2-[4-(4-fluorophenoxy)butyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 59083240
2-(2-pyridin-2-ylethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole;hydrochloride
CID 54587721
1-[4-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]piperazin-1-yl]-4-phenylbutan-1-one
CID 86874951
2-(piperidin-1-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 22154185
2-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 117014262
N-phenylmethoxy-8-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)octanamide
CID 86591429
6-phenylhexan-1-ol;1-(6-phenylhexyl)piperidine
CID 23016534

Frequently Asked Questions

What is the IUPAC name of 2-(4-phenylbutyl)-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole;hydrochloride?
The IUPAC name of 2-(4-phenylbutyl)-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole;hydrochloride (CID 155549427) is 2-(4-phenylbutyl)-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole;hydrochloride.
What is the SMILES notation for 2-(4-phenylbutyl)-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole;hydrochloride?
The canonical SMILES for 2-(4-phenylbutyl)-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole;hydrochloride is Cl.c1ccc(CCCCN2CCCc3[nH]c4ccccc4c3C2)cc1.
What is the InChIKey of 2-(4-phenylbutyl)-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole;hydrochloride?
The InChIKey is LZSQOYVTOYGVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2.ClH/c1-2-9-18(10-3-1)11-6-7-15-24-16-8-14-22-20(17-24)19-12-4-5-13-21(19)23-22;/h1-5,9-10,12-13,23H,6-8,11,14-17H2;1H.
What are the key properties of 2-(4-phenylbutyl)-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole;hydrochloride?
2-(4-phenylbutyl)-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole;hydrochloride has a molecular weight of 354.93 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenylbutyl)-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole;hydrochloride is sourced from PubChem (CID 155549427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).