6-benzyl-9-fluoro-2-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indole;hydrochloride

C20H22ClFN2 — CID 155881889

IUPAC6-benzyl-9-fluoro-2-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indole;hydrochloride
SMILESCN1CCCc2c(c3cc(F)ccc3n2Cc2ccccc2)C1.Cl
InChIInChI=1S/C20H21FN2.ClH/c1-22-11-5-8-19-18(14-22)17-12-16(21)9-10-20(17)23(19)13-15-6-3-2-4-7-15;/h2-4,6-7,9-10,12H,5,8,11,13-14H2,1H3;1H
InChIKeyPXUHXXALTOHSGA-UHFFFAOYSA-N
MW344.86 g/mol
LogP4.63
Rot. Bonds2

About 6-benzyl-9-fluoro-2-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indole;hydrochloride

6-benzyl-9-fluoro-2-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indole;hydrochloride (PubChem CID 155881889) has the molecular formula C20H22ClFN2 and a molecular weight of 344.86 g/mol. Its IUPAC name is 6-benzyl-9-fluoro-2-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indole;hydrochloride.

Molecular Properties

Compound Name6-benzyl-9-fluoro-2-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indole;hydrochloride
PubChem CID155881889
Molecular FormulaC20H22ClFN2
Molecular Weight344.86 g/mol
Exact Mass344.15
IUPAC Name6-benzyl-9-fluoro-2-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indole;hydrochloride
SMILESCN1CCCc2c(c3cc(F)ccc3n2Cc2ccccc2)C1.Cl
InChIInChI=1S/C20H21FN2.ClH/c1-22-11-5-8-19-18(14-22)17-12-16(21)9-10-20(17)23(19)13-15-6-3-2-4-7-15;/h2-4,6-7,9-10,12H,5,8,11,13-14H2,1H3;1H
InChIKeyPXUHXXALTOHSGA-UHFFFAOYSA-N
XLogP4.63
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.86
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9-fluoro-2-methyl-6-[2-(6-methyl-3-pyridinyl)ethyl]-1,3,4,5-tetrahydroazepino[4,3-b]indole;dihydrochloride
CID 146061138
9-fluoro-2-methyl-6-(2-pyridin-2-ylethyl)-1,3,4,5-tetrahydroazepino[4,3-b]indole
CID 58147068
2,9-dimethyl-6-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydroazepino[4,3-b]indole
CID 58159614
8-fluoro-2-methyl-5-(2-pyridin-3-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride
CID 140550833
2-(8-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid
CID 91054808
1-(8-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol
CID 171343794
4-benzyl-2,7-dimethyl-1,3-dihydropyrrolo[3,4-b]indole
CID 58159616
8-fluoro-5-[2-(4-fluorophenyl)-2-methylpropyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 71141014
8-fluoro-2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride
CID 140550813
8-fluoro-2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;dihydrochloride
CID 146061141
8-fluoro-5-[2-(4-methoxyphenyl)ethyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 46225027
tert-butyl 3-(8-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoate
CID 71695177

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-9-fluoro-2-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indole;hydrochloride?
The IUPAC name of 6-benzyl-9-fluoro-2-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indole;hydrochloride (CID 155881889) is 6-benzyl-9-fluoro-2-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indole;hydrochloride.
What is the SMILES notation for 6-benzyl-9-fluoro-2-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indole;hydrochloride?
The canonical SMILES for 6-benzyl-9-fluoro-2-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indole;hydrochloride is CN1CCCc2c(c3cc(F)ccc3n2Cc2ccccc2)C1.Cl.
What is the InChIKey of 6-benzyl-9-fluoro-2-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indole;hydrochloride?
The InChIKey is PXUHXXALTOHSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2.ClH/c1-22-11-5-8-19-18(14-22)17-12-16(21)9-10-20(17)23(19)13-15-6-3-2-4-7-15;/h2-4,6-7,9-10,12H,5,8,11,13-14H2,1H3;1H.
What are the key properties of 6-benzyl-9-fluoro-2-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indole;hydrochloride?
6-benzyl-9-fluoro-2-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indole;hydrochloride has a molecular weight of 344.86 g/mol, XLogP of 4.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-9-fluoro-2-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indole;hydrochloride is sourced from PubChem (CID 155881889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).