1-(furan-2-yl)-6-methoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-9H-pyrido[3,4-b]indol-2-ium bromide

C24H18BrF3N2O2 — CID 155535859

IUPAC1-(furan-2-yl)-6-methoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-9H-pyrido[3,4-b]indol-2-ium bromide
SMILESCOc1ccc2[nH]c3c(-c4ccco4)[n+](Cc4ccc(C(F)(F)F)cc4)ccc3c2c1.[Br-]
InChIInChI=1S/C24H17F3N2O2.BrH/c1-30-17-8-9-20-19(13-17)18-10-11-29(23(22(18)28-20)21-3-2-12-31-21)14-15-4-6-16(7-5-15)24(25,26)27;/h2-13H,14H2,1H3;1H
InChIKeyPHOQFYQDBPIYFA-UHFFFAOYSA-N
MW503.32 g/mol
LogP2.95
Rot. Bonds4

About 1-(furan-2-yl)-6-methoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-9H-pyrido[3,4-b]indol-2-ium bromide

1-(furan-2-yl)-6-methoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-9H-pyrido[3,4-b]indol-2-ium bromide (PubChem CID 155535859) has the molecular formula C24H18BrF3N2O2 and a molecular weight of 503.32 g/mol. Its IUPAC name is 1-(furan-2-yl)-6-methoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-9H-pyrido[3,4-b]indol-2-ium bromide.

Molecular Properties

Compound Name1-(furan-2-yl)-6-methoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-9H-pyrido[3,4-b]indol-2-ium bromide
PubChem CID155535859
Molecular FormulaC24H18BrF3N2O2
Molecular Weight503.32 g/mol
Exact Mass502.05
IUPAC Name1-(furan-2-yl)-6-methoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-9H-pyrido[3,4-b]indol-2-ium bromide
SMILESCOc1ccc2[nH]c3c(-c4ccco4)[n+](Cc4ccc(C(F)(F)F)cc4)ccc3c2c1.[Br-]
InChIInChI=1S/C24H17F3N2O2.BrH/c1-30-17-8-9-20-19(13-17)18-10-11-29(23(22(18)28-20)21-3-2-12-31-21)14-15-4-6-16(7-5-15)24(25,26)27;/h2-13H,14H2,1H3;1H
InChIKeyPHOQFYQDBPIYFA-UHFFFAOYSA-N
XLogP2.95
TPSA42.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.32
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-yl)-6-methoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-9H-pyrido[3,4-b]indol-2-ium bromide?
The IUPAC name of 1-(furan-2-yl)-6-methoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-9H-pyrido[3,4-b]indol-2-ium bromide (CID 155535859) is 1-(furan-2-yl)-6-methoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-9H-pyrido[3,4-b]indol-2-ium bromide.
What is the SMILES notation for 1-(furan-2-yl)-6-methoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-9H-pyrido[3,4-b]indol-2-ium bromide?
The canonical SMILES for 1-(furan-2-yl)-6-methoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-9H-pyrido[3,4-b]indol-2-ium bromide is COc1ccc2[nH]c3c(-c4ccco4)[n+](Cc4ccc(C(F)(F)F)cc4)ccc3c2c1.[Br-].
What is the InChIKey of 1-(furan-2-yl)-6-methoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-9H-pyrido[3,4-b]indol-2-ium bromide?
The InChIKey is PHOQFYQDBPIYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N2O2.BrH/c1-30-17-8-9-20-19(13-17)18-10-11-29(23(22(18)28-20)21-3-2-12-31-21)14-15-4-6-16(7-5-15)24(25,26)27;/h2-13H,14H2,1H3;1H.
What are the key properties of 1-(furan-2-yl)-6-methoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-9H-pyrido[3,4-b]indol-2-ium bromide?
1-(furan-2-yl)-6-methoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-9H-pyrido[3,4-b]indol-2-ium bromide has a molecular weight of 503.32 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-yl)-6-methoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-9H-pyrido[3,4-b]indol-2-ium bromide is sourced from PubChem (CID 155535859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).