2-[(2-chloro-6-fluorophenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium

C18H17ClFN2+ — CID 6962666

IUPAC2-[(2-chloro-6-fluorophenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
SMILESFc1cccc(Cl)c1C[NH+]1CCc2c([nH]c3ccccc23)C1
InChIInChI=1S/C18H16ClFN2/c19-15-5-3-6-16(20)14(15)10-22-9-8-13-12-4-1-2-7-17(12)21-18(13)11-22/h1-7,21H,8-11H2/p+1
InChIKeyLERCMDKITYSXGB-UHFFFAOYSA-O
MW315.80 g/mol
LogP3.10
Rot. Bonds2

About 2-[(2-chloro-6-fluorophenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium

2-[(2-chloro-6-fluorophenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium (PubChem CID 6962666) has the molecular formula C18H17ClFN2+ and a molecular weight of 315.80 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
PubChem CID6962666
Molecular FormulaC18H17ClFN2+
Molecular Weight315.80 g/mol
Exact Mass315.11
IUPAC Name2-[(2-chloro-6-fluorophenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
SMILESFc1cccc(Cl)c1C[NH+]1CCc2c([nH]c3ccccc23)C1
InChIInChI=1S/C18H16ClFN2/c19-15-5-3-6-16(20)14(15)10-22-9-8-13-12-4-1-2-7-17(12)21-18(13)11-22/h1-7,21H,8-11H2/p+1
InChIKeyLERCMDKITYSXGB-UHFFFAOYSA-O
XLogP3.10
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-[(2-chloro-6-fluorophenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium with MolForge

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Related Compounds

1-[(2-chloro-6-fluorophenyl)methyl]-4-phenylpiperazin-1-ium
CID 6943088
2-[(3-ethoxy-4-methoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 6944213
(2R,6S)-4-[(2-chloro-6-fluorophenyl)methyl]-2,6-dimethylmorpholin-4-ium
CID 2059242
1,4-bis[(2,6-difluorophenyl)methyl]piperazine-1,4-diium
CID 6957083
molecular hydrogen;1,2,3,4-tetrahydrocyclopenta[b]indole
CID 162302713
1-[(2,6-difluorophenyl)methyl]pyrrolidin-1-ium
CID 2247087
8-chloro-2-methyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)-1H-quinolin-4-one
CID 4671232
1-[(2-chloro-6-fluorophenyl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium
CID 7441236
1-[(2,6-difluorophenyl)methyl]piperidin-1-ium
CID 6929042
4-[(2-chloro-6-fluorophenyl)methyl]-2-(4-methylphenyl)-1H-indole
CID 141436434
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate
CID 7718330
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate
CID 7718329

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium (CID 6962666) is 2-[(2-chloro-6-fluorophenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium is Fc1cccc(Cl)c1C[NH+]1CCc2c([nH]c3ccccc23)C1.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium?
The InChIKey is LERCMDKITYSXGB-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H16ClFN2/c19-15-5-3-6-16(20)14(15)10-22-9-8-13-12-4-1-2-7-17(12)21-18(13)11-22/h1-7,21H,8-11H2/p+1.
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium?
2-[(2-chloro-6-fluorophenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium has a molecular weight of 315.80 g/mol, XLogP of 3.10, 2 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium is sourced from PubChem (CID 6962666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).