6-chloro-1-fluoro-8,9-dimethoxy-5-methylcyclohepta[b]indol-5-ium

C16H14ClFNO2+ — CID 139810082

IUPAC6-chloro-1-fluoro-8,9-dimethoxy-5-methylcyclohepta[b]indol-5-ium
SMILESCOc1cc(Cl)c2[n+](C)c3cccc(F)c3c-2cc1OC
InChIInChI=1S/C16H14ClFNO2/c1-19-12-6-4-5-11(18)15(12)9-7-13(20-2)14(21-3)8-10(17)16(9)19/h4-8H,1-3H3/q+1
InChIKeyXVYRMXOZIZVMNT-UHFFFAOYSA-N
MW306.74 g/mol
LogP3.58
Rot. Bonds2

About 6-chloro-1-fluoro-8,9-dimethoxy-5-methylcyclohepta[b]indol-5-ium

6-chloro-1-fluoro-8,9-dimethoxy-5-methylcyclohepta[b]indol-5-ium (PubChem CID 139810082) has the molecular formula C16H14ClFNO2+ and a molecular weight of 306.74 g/mol. Its IUPAC name is 6-chloro-1-fluoro-8,9-dimethoxy-5-methylcyclohepta[b]indol-5-ium.

Molecular Properties

Compound Name6-chloro-1-fluoro-8,9-dimethoxy-5-methylcyclohepta[b]indol-5-ium
PubChem CID139810082
Molecular FormulaC16H14ClFNO2+
Molecular Weight306.74 g/mol
Exact Mass306.07
IUPAC Name6-chloro-1-fluoro-8,9-dimethoxy-5-methylcyclohepta[b]indol-5-ium
SMILESCOc1cc(Cl)c2[n+](C)c3cccc(F)c3c-2cc1OC
InChIInChI=1S/C16H14ClFNO2/c1-19-12-6-4-5-11(18)15(12)9-7-13(20-2)14(21-3)8-10(17)16(9)19/h4-8H,1-3H3/q+1
InChIKeyXVYRMXOZIZVMNT-UHFFFAOYSA-N
XLogP3.58
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.74
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

6-chloro-8,9-dimethoxy-5-methylcyclohepta[b]indol-5-ium chloride
CID 10829802
6-chloro-8-ethoxy-9-methoxy-5-methylcyclohepta[b]indol-5-ium
CID 139809983
6-chloro-8,9-dimethoxy-5-methyl-4-phenylmethoxycyclohepta[b]indol-5-ium chloride
CID 139809951
2-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-1,3-dimethyl-3,4-dihydroisoquinolin-2-ium
CID 158599675
(2-chloro-4,5-dimethoxyphenyl)-(2,3-difluorophenyl)methanone
CID 62649157
2,4-dichloro-1-(2-fluoro-6-methoxyphenyl)benzene
CID 69117451
(2-chloro-4,5-dimethoxyphenyl)-(2-chloro-6-fluorophenyl)methanamine
CID 43330575
1-chloro-2,4-difluoro-5-methoxybenzene
CID 124706419
1-chloro-2-(2,4-dimethoxyphenyl)-3-fluorobenzene
CID 146431475
(4-chloro-3-methoxyphenyl)-(2,6-difluorophenyl)methanone
CID 79697438
1-[bromo-(2-fluorophenyl)methyl]-2-chloro-4,5-dimethoxybenzene
CID 63444828
2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinolin-2-ium
CID 87622144

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-fluoro-8,9-dimethoxy-5-methylcyclohepta[b]indol-5-ium?
The IUPAC name of 6-chloro-1-fluoro-8,9-dimethoxy-5-methylcyclohepta[b]indol-5-ium (CID 139810082) is 6-chloro-1-fluoro-8,9-dimethoxy-5-methylcyclohepta[b]indol-5-ium.
What is the SMILES notation for 6-chloro-1-fluoro-8,9-dimethoxy-5-methylcyclohepta[b]indol-5-ium?
The canonical SMILES for 6-chloro-1-fluoro-8,9-dimethoxy-5-methylcyclohepta[b]indol-5-ium is COc1cc(Cl)c2[n+](C)c3cccc(F)c3c-2cc1OC.
What is the InChIKey of 6-chloro-1-fluoro-8,9-dimethoxy-5-methylcyclohepta[b]indol-5-ium?
The InChIKey is XVYRMXOZIZVMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFNO2/c1-19-12-6-4-5-11(18)15(12)9-7-13(20-2)14(21-3)8-10(17)16(9)19/h4-8H,1-3H3/q+1.
What are the key properties of 6-chloro-1-fluoro-8,9-dimethoxy-5-methylcyclohepta[b]indol-5-ium?
6-chloro-1-fluoro-8,9-dimethoxy-5-methylcyclohepta[b]indol-5-ium has a molecular weight of 306.74 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-fluoro-8,9-dimethoxy-5-methylcyclohepta[b]indol-5-ium is sourced from PubChem (CID 139810082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).