9-benzyl-2-[(4-fluorophenyl)methyl]-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide

C33H28BrFN2O — CID 54766731

IUPAC9-benzyl-2-[(4-fluorophenyl)methyl]-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide
SMILESCc1c2c(cc[n+]1Cc1ccc(F)cc1)c1ccc(OCc3ccccc3)cc1n2Cc1ccccc1.[Br-]
InChIInChI=1S/C33H28FN2O.BrH/c1-24-33-31(18-19-35(24)21-26-12-14-28(34)15-13-26)30-17-16-29(37-23-27-10-6-3-7-11-27)20-32(30)36(33)22-25-8-4-2-5-9-25;/h2-20H,21-23H2,1H3;1H/q+1;/p-1
InChIKeyHDGXFFZEDXJLJV-UHFFFAOYSA-M
MW567.50 g/mol
LogP4.21
Rot. Bonds7

About 9-benzyl-2-[(4-fluorophenyl)methyl]-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide

9-benzyl-2-[(4-fluorophenyl)methyl]-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide (PubChem CID 54766731) has the molecular formula C33H28BrFN2O and a molecular weight of 567.50 g/mol. Its IUPAC name is 9-benzyl-2-[(4-fluorophenyl)methyl]-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide.

Molecular Properties

Compound Name9-benzyl-2-[(4-fluorophenyl)methyl]-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide
PubChem CID54766731
Molecular FormulaC33H28BrFN2O
Molecular Weight567.50 g/mol
Exact Mass566.14
IUPAC Name9-benzyl-2-[(4-fluorophenyl)methyl]-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide
SMILESCc1c2c(cc[n+]1Cc1ccc(F)cc1)c1ccc(OCc3ccccc3)cc1n2Cc1ccccc1.[Br-]
InChIInChI=1S/C33H28FN2O.BrH/c1-24-33-31(18-19-35(24)21-26-12-14-28(34)15-13-26)30-17-16-29(37-23-27-10-6-3-7-11-27)20-32(30)36(33)22-25-8-4-2-5-9-25;/h2-20H,21-23H2,1H3;1H/q+1;/p-1
InChIKeyHDGXFFZEDXJLJV-UHFFFAOYSA-M
XLogP4.21
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.50
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 9-benzyl-2-[(4-fluorophenyl)methyl]-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide with MolForge

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Related Compounds

2-benzyl-7-[(4-fluorophenyl)methoxy]-1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium
CID 171343692
2-benzyl-1-methyl-7-phenylmethoxy-9-propylpyrido[3,4-b]indol-2-ium bromide
CID 54767050
2-benzyl-1-methyl-7-phenylmethoxy-9-propylpyrido[3,4-b]indol-2-ium
CID 54767051
9-benzyl-2-butyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide
CID 54767199
2-benzyl-7-butoxy-1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium
CID 71575484
2-benzyl-9-butyl-1-methyl-7-(2-methylpropoxy)pyrido[3,4-b]indol-2-ium
CID 71575372
2-benzyl-1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide
CID 71739928
1-methyl-7-phenylmethoxy-9-(3-phenylpropyl)pyrido[3,4-b]indole
CID 46703779
1-methyl-7-phenylmethoxy-9-(3-phenylpropyl)pyrido[3,4-b]indole;hydrobromide
CID 46907529
1-fluoro-4-[(3-phenylmethoxyphenoxy)methyl]benzene
CID 57107453
2-[1-[(4-fluorophenyl)methyl]-5-phenylmethoxyindol-3-yl]acetaldehyde
CID 174442513
2-[4-[[2-(2,6-dimethylphenyl)-3-fluoro-5-phenylmethoxyindol-1-yl]methyl]phenyl]ethanol
CID 155265382

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-2-[(4-fluorophenyl)methyl]-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide?
The IUPAC name of 9-benzyl-2-[(4-fluorophenyl)methyl]-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide (CID 54766731) is 9-benzyl-2-[(4-fluorophenyl)methyl]-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide.
What is the SMILES notation for 9-benzyl-2-[(4-fluorophenyl)methyl]-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide?
The canonical SMILES for 9-benzyl-2-[(4-fluorophenyl)methyl]-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide is Cc1c2c(cc[n+]1Cc1ccc(F)cc1)c1ccc(OCc3ccccc3)cc1n2Cc1ccccc1.[Br-].
What is the InChIKey of 9-benzyl-2-[(4-fluorophenyl)methyl]-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide?
The InChIKey is HDGXFFZEDXJLJV-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H28FN2O.BrH/c1-24-33-31(18-19-35(24)21-26-12-14-28(34)15-13-26)30-17-16-29(37-23-27-10-6-3-7-11-27)20-32(30)36(33)22-25-8-4-2-5-9-25;/h2-20H,21-23H2,1H3;1H/q+1;/p-1.
What are the key properties of 9-benzyl-2-[(4-fluorophenyl)methyl]-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide?
9-benzyl-2-[(4-fluorophenyl)methyl]-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide has a molecular weight of 567.50 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-2-[(4-fluorophenyl)methyl]-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide is sourced from PubChem (CID 54766731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).