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

C20H16BrF3N2 — CID 122178005

IUPAC1-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-9H-pyrido[3,4-b]indol-2-ium bromide
SMILESCc1c2[nH]c3ccccc3c2cc[n+]1Cc1ccc(C(F)(F)F)cc1.[Br-]
InChIInChI=1S/C20H15F3N2.BrH/c1-13-19-17(16-4-2-3-5-18(16)24-19)10-11-25(13)12-14-6-8-15(9-7-14)20(21,22)23;/h2-11H,12H2,1H3;1H
InChIKeyVINGXNZQFBFRRE-UHFFFAOYSA-N
MW421.26 g/mol
LogP1.99
Rot. Bonds2

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

1-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-9H-pyrido[3,4-b]indol-2-ium bromide (PubChem CID 122178005) has the molecular formula C20H16BrF3N2 and a molecular weight of 421.26 g/mol. Its IUPAC name is 1-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-9H-pyrido[3,4-b]indol-2-ium bromide.

Molecular Properties

Compound Name1-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-9H-pyrido[3,4-b]indol-2-ium bromide
PubChem CID122178005
Molecular FormulaC20H16BrF3N2
Molecular Weight421.26 g/mol
Exact Mass420.04
IUPAC Name1-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-9H-pyrido[3,4-b]indol-2-ium bromide
SMILESCc1c2[nH]c3ccccc3c2cc[n+]1Cc1ccc(C(F)(F)F)cc1.[Br-]
InChIInChI=1S/C20H15F3N2.BrH/c1-13-19-17(16-4-2-3-5-18(16)24-19)10-11-25(13)12-14-6-8-15(9-7-14)20(21,22)23;/h2-11H,12H2,1H3;1H
InChIKeyVINGXNZQFBFRRE-UHFFFAOYSA-N
XLogP1.99
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.26
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-chlorophenyl)methyl]-1-methyl-9H-pyrido[3,4-b]indol-2-ium bromide
CID 122178003
benzyl-dimethyl-[3-(1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)propyl]azanium
CID 3048095
1,2-dimethyl-9H-pyrido[3,4-b]indol-2-ium
CID 11199472
1-methyl-7-[(1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)methoxy]-9H-pyrido[3,4-b]indole
CID 170384278
2-methyl-1-(trifluoromethyl)-9H-carbazole
CID 173176935
1-[1-(9H-carbazol-1-yl)-1-fluoroethyl]-9H-carbazole
CID 175508269
ethyl 2-[1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-2-yl]acetate
CID 1491204
3-(4-bromophenyl)-4-[(4-tert-butylphenyl)methyl]-6,16-diaza-4-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene chloride
CID 170637507
2-benzyl-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium bromide
CID 71683150
4-[[4-(trifluoromethyl)phenyl]methoxy]-9H-carbazole
CID 175538568
ethyl 2-benzyl-1-methyl-9H-pyrido[3,4-b]indol-2-ium-3-carboxylate bromide
CID 46907592
7-chloro-N-methyl-N-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-1-ium-4-amine bromide
CID 162675117

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-9H-pyrido[3,4-b]indol-2-ium bromide?
The IUPAC name of 1-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-9H-pyrido[3,4-b]indol-2-ium bromide (CID 122178005) is 1-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-9H-pyrido[3,4-b]indol-2-ium bromide.
What is the SMILES notation for 1-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-9H-pyrido[3,4-b]indol-2-ium bromide?
The canonical SMILES for 1-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-9H-pyrido[3,4-b]indol-2-ium bromide is Cc1c2[nH]c3ccccc3c2cc[n+]1Cc1ccc(C(F)(F)F)cc1.[Br-].
What is the InChIKey of 1-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-9H-pyrido[3,4-b]indol-2-ium bromide?
The InChIKey is VINGXNZQFBFRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2.BrH/c1-13-19-17(16-4-2-3-5-18(16)24-19)10-11-25(13)12-14-6-8-15(9-7-14)20(21,22)23;/h2-11H,12H2,1H3;1H.
What are the key properties of 1-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-9H-pyrido[3,4-b]indol-2-ium bromide?
1-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-9H-pyrido[3,4-b]indol-2-ium bromide has a molecular weight of 421.26 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-9H-pyrido[3,4-b]indol-2-ium bromide is sourced from PubChem (CID 122178005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).