9-fluoro-2-methyl-6-[2-(6-methyl-3-pyridinyl)ethyl]-1,3,4,5-tetrahydroazepino[4,3-b]indole;dihydrochloride

C21H26Cl2FN3 — CID 146061138

IUPAC9-fluoro-2-methyl-6-[2-(6-methyl-3-pyridinyl)ethyl]-1,3,4,5-tetrahydroazepino[4,3-b]indole;dihydrochloride
SMILESCc1ccc(CCn2c3c(c4cc(F)ccc42)CN(C)CCC3)cn1.Cl.Cl
InChIInChI=1S/C21H24FN3.2ClH/c1-15-5-6-16(13-23-15)9-11-25-20-4-3-10-24(2)14-19(20)18-12-17(22)7-8-21(18)25;;/h5-8,12-13H,3-4,9-11,14H2,1-2H3;2*1H
InChIKeyJAXZRMWPKYQYMV-UHFFFAOYSA-N
MW410.36 g/mol
LogP4.95
Rot. Bonds3

About 9-fluoro-2-methyl-6-[2-(6-methyl-3-pyridinyl)ethyl]-1,3,4,5-tetrahydroazepino[4,3-b]indole;dihydrochloride

9-fluoro-2-methyl-6-[2-(6-methyl-3-pyridinyl)ethyl]-1,3,4,5-tetrahydroazepino[4,3-b]indole;dihydrochloride (PubChem CID 146061138) has the molecular formula C21H26Cl2FN3 and a molecular weight of 410.36 g/mol. Its IUPAC name is 9-fluoro-2-methyl-6-[2-(6-methyl-3-pyridinyl)ethyl]-1,3,4,5-tetrahydroazepino[4,3-b]indole;dihydrochloride.

Molecular Properties

Compound Name9-fluoro-2-methyl-6-[2-(6-methyl-3-pyridinyl)ethyl]-1,3,4,5-tetrahydroazepino[4,3-b]indole;dihydrochloride
PubChem CID146061138
Molecular FormulaC21H26Cl2FN3
Molecular Weight410.36 g/mol
Exact Mass409.15
IUPAC Name9-fluoro-2-methyl-6-[2-(6-methyl-3-pyridinyl)ethyl]-1,3,4,5-tetrahydroazepino[4,3-b]indole;dihydrochloride
SMILESCc1ccc(CCn2c3c(c4cc(F)ccc42)CN(C)CCC3)cn1.Cl.Cl
InChIInChI=1S/C21H24FN3.2ClH/c1-15-5-6-16(13-23-15)9-11-25-20-4-3-10-24(2)14-19(20)18-12-17(22)7-8-21(18)25;;/h5-8,12-13H,3-4,9-11,14H2,1-2H3;2*1H
InChIKeyJAXZRMWPKYQYMV-UHFFFAOYSA-N
XLogP4.95
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.36
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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-2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride
CID 140550813
2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;ethane
CID 143998170
8-fluoro-2-methyl-5-(2-pyridin-3-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride
CID 140550833
6-benzyl-9-fluoro-2-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indole;hydrochloride
CID 155881889
9-fluoro-2-methyl-6-(2-pyridin-2-ylethyl)-1,3,4,5-tetrahydroazepino[4,3-b]indole
CID 58147068
7-chloro-2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 68715484
2,8-dimethyl-5-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 25233338
8-fluoro-5-[2-(4-methoxyphenyl)ethyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 46225027
8-[2-[6-(fluoromethyl)-3-pyridinyl]ethyl]-4,12-dimethyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene
CID 118401258
2-methyl-5-(2-pyridin-3-ylethyl)-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride
CID 143825782
5-fluoro-15-methyl-9-[2-(6-methyl-3-pyridinyl)ethyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
CID 142759228

Frequently Asked Questions

What is the IUPAC name of 9-fluoro-2-methyl-6-[2-(6-methyl-3-pyridinyl)ethyl]-1,3,4,5-tetrahydroazepino[4,3-b]indole;dihydrochloride?
The IUPAC name of 9-fluoro-2-methyl-6-[2-(6-methyl-3-pyridinyl)ethyl]-1,3,4,5-tetrahydroazepino[4,3-b]indole;dihydrochloride (CID 146061138) is 9-fluoro-2-methyl-6-[2-(6-methyl-3-pyridinyl)ethyl]-1,3,4,5-tetrahydroazepino[4,3-b]indole;dihydrochloride.
What is the SMILES notation for 9-fluoro-2-methyl-6-[2-(6-methyl-3-pyridinyl)ethyl]-1,3,4,5-tetrahydroazepino[4,3-b]indole;dihydrochloride?
The canonical SMILES for 9-fluoro-2-methyl-6-[2-(6-methyl-3-pyridinyl)ethyl]-1,3,4,5-tetrahydroazepino[4,3-b]indole;dihydrochloride is Cc1ccc(CCn2c3c(c4cc(F)ccc42)CN(C)CCC3)cn1.Cl.Cl.
What is the InChIKey of 9-fluoro-2-methyl-6-[2-(6-methyl-3-pyridinyl)ethyl]-1,3,4,5-tetrahydroazepino[4,3-b]indole;dihydrochloride?
The InChIKey is JAXZRMWPKYQYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3.2ClH/c1-15-5-6-16(13-23-15)9-11-25-20-4-3-10-24(2)14-19(20)18-12-17(22)7-8-21(18)25;;/h5-8,12-13H,3-4,9-11,14H2,1-2H3;2*1H.
What are the key properties of 9-fluoro-2-methyl-6-[2-(6-methyl-3-pyridinyl)ethyl]-1,3,4,5-tetrahydroazepino[4,3-b]indole;dihydrochloride?
9-fluoro-2-methyl-6-[2-(6-methyl-3-pyridinyl)ethyl]-1,3,4,5-tetrahydroazepino[4,3-b]indole;dihydrochloride has a molecular weight of 410.36 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-2-methyl-6-[2-(6-methyl-3-pyridinyl)ethyl]-1,3,4,5-tetrahydroazepino[4,3-b]indole;dihydrochloride is sourced from PubChem (CID 146061138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).