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

C33H27BrF2N2O — CID 54766586

IUPAC2-benzyl-7-[(3-fluorophenyl)methoxy]-9-[(3-fluorophenyl)methyl]-1-methylpyrido[3,4-b]indol-2-ium bromide
SMILESCc1c2c(cc[n+]1Cc1ccccc1)c1ccc(OCc3cccc(F)c3)cc1n2Cc1cccc(F)c1.[Br-]
InChIInChI=1S/C33H27F2N2O.BrH/c1-23-33-31(15-16-36(23)20-24-7-3-2-4-8-24)30-14-13-29(38-22-26-10-6-12-28(35)18-26)19-32(30)37(33)21-25-9-5-11-27(34)17-25;/h2-19H,20-22H2,1H3;1H/q+1;/p-1
InChIKeyQKCJTBIHCTYFCD-UHFFFAOYSA-M
MW585.49 g/mol
LogP4.35
Rot. Bonds7

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

2-benzyl-7-[(3-fluorophenyl)methoxy]-9-[(3-fluorophenyl)methyl]-1-methylpyrido[3,4-b]indol-2-ium bromide (PubChem CID 54766586) has the molecular formula C33H27BrF2N2O and a molecular weight of 585.49 g/mol. Its IUPAC name is 2-benzyl-7-[(3-fluorophenyl)methoxy]-9-[(3-fluorophenyl)methyl]-1-methylpyrido[3,4-b]indol-2-ium bromide.

Molecular Properties

Compound Name2-benzyl-7-[(3-fluorophenyl)methoxy]-9-[(3-fluorophenyl)methyl]-1-methylpyrido[3,4-b]indol-2-ium bromide
PubChem CID54766586
Molecular FormulaC33H27BrF2N2O
Molecular Weight585.49 g/mol
Exact Mass584.13
IUPAC Name2-benzyl-7-[(3-fluorophenyl)methoxy]-9-[(3-fluorophenyl)methyl]-1-methylpyrido[3,4-b]indol-2-ium bromide
SMILESCc1c2c(cc[n+]1Cc1ccccc1)c1ccc(OCc3cccc(F)c3)cc1n2Cc1cccc(F)c1.[Br-]
InChIInChI=1S/C33H27F2N2O.BrH/c1-23-33-31(15-16-36(23)20-24-7-3-2-4-8-24)30-14-13-29(38-22-26-10-6-12-28(35)18-26)19-32(30)37(33)21-25-9-5-11-27(34)17-25;/h2-19H,20-22H2,1H3;1H/q+1;/p-1
InChIKeyQKCJTBIHCTYFCD-UHFFFAOYSA-M
XLogP4.35
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.49
LogP ≤ 54.35
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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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-7-[(3-fluorophenyl)methoxy]-9-[(3-fluorophenyl)methyl]-1-methylpyrido[3,4-b]indol-2-ium bromide?
The IUPAC name of 2-benzyl-7-[(3-fluorophenyl)methoxy]-9-[(3-fluorophenyl)methyl]-1-methylpyrido[3,4-b]indol-2-ium bromide (CID 54766586) is 2-benzyl-7-[(3-fluorophenyl)methoxy]-9-[(3-fluorophenyl)methyl]-1-methylpyrido[3,4-b]indol-2-ium bromide.
What is the SMILES notation for 2-benzyl-7-[(3-fluorophenyl)methoxy]-9-[(3-fluorophenyl)methyl]-1-methylpyrido[3,4-b]indol-2-ium bromide?
The canonical SMILES for 2-benzyl-7-[(3-fluorophenyl)methoxy]-9-[(3-fluorophenyl)methyl]-1-methylpyrido[3,4-b]indol-2-ium bromide is Cc1c2c(cc[n+]1Cc1ccccc1)c1ccc(OCc3cccc(F)c3)cc1n2Cc1cccc(F)c1.[Br-].
What is the InChIKey of 2-benzyl-7-[(3-fluorophenyl)methoxy]-9-[(3-fluorophenyl)methyl]-1-methylpyrido[3,4-b]indol-2-ium bromide?
The InChIKey is QKCJTBIHCTYFCD-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H27F2N2O.BrH/c1-23-33-31(15-16-36(23)20-24-7-3-2-4-8-24)30-14-13-29(38-22-26-10-6-12-28(35)18-26)19-32(30)37(33)21-25-9-5-11-27(34)17-25;/h2-19H,20-22H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-benzyl-7-[(3-fluorophenyl)methoxy]-9-[(3-fluorophenyl)methyl]-1-methylpyrido[3,4-b]indol-2-ium bromide?
2-benzyl-7-[(3-fluorophenyl)methoxy]-9-[(3-fluorophenyl)methyl]-1-methylpyrido[3,4-b]indol-2-ium bromide has a molecular weight of 585.49 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-7-[(3-fluorophenyl)methoxy]-9-[(3-fluorophenyl)methyl]-1-methylpyrido[3,4-b]indol-2-ium bromide is sourced from PubChem (CID 54766586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).