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

C29H28BrFN2O — CID 54767195

IUPAC2-[(4-fluorophenyl)methyl]-1-methyl-7-phenylmethoxy-9-propylpyrido[3,4-b]indol-2-ium bromide
SMILESCCCn1c2cc(OCc3ccccc3)ccc2c2cc[n+](Cc3ccc(F)cc3)c(C)c21.[Br-]
InChIInChI=1S/C29H28FN2O.BrH/c1-3-16-32-28-18-25(33-20-23-7-5-4-6-8-23)13-14-26(28)27-15-17-31(21(2)29(27)32)19-22-9-11-24(30)12-10-22;/h4-15,17-18H,3,16,19-20H2,1-2H3;1H/q+1;/p-1
InChIKeySIVFFLFLAHGUGB-UHFFFAOYSA-M
MW519.46 g/mol
LogP3.57
Rot. Bonds7

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

2-[(4-fluorophenyl)methyl]-1-methyl-7-phenylmethoxy-9-propylpyrido[3,4-b]indol-2-ium bromide (PubChem CID 54767195) has the molecular formula C29H28BrFN2O and a molecular weight of 519.46 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-1-methyl-7-phenylmethoxy-9-propylpyrido[3,4-b]indol-2-ium bromide.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-1-methyl-7-phenylmethoxy-9-propylpyrido[3,4-b]indol-2-ium bromide
PubChem CID54767195
Molecular FormulaC29H28BrFN2O
Molecular Weight519.46 g/mol
Exact Mass518.14
IUPAC Name2-[(4-fluorophenyl)methyl]-1-methyl-7-phenylmethoxy-9-propylpyrido[3,4-b]indol-2-ium bromide
SMILESCCCn1c2cc(OCc3ccccc3)ccc2c2cc[n+](Cc3ccc(F)cc3)c(C)c21.[Br-]
InChIInChI=1S/C29H28FN2O.BrH/c1-3-16-32-28-18-25(33-20-23-7-5-4-6-8-23)13-14-26(28)27-15-17-31(21(2)29(27)32)19-22-9-11-24(30)12-10-22;/h4-15,17-18H,3,16,19-20H2,1-2H3;1H/q+1;/p-1
InChIKeySIVFFLFLAHGUGB-UHFFFAOYSA-M
XLogP3.57
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.46
LogP ≤ 53.57
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-[(4-fluorophenyl)methyl]-1-methyl-7-phenylmethoxy-9-propylpyrido[3,4-b]indol-2-ium bromide?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-1-methyl-7-phenylmethoxy-9-propylpyrido[3,4-b]indol-2-ium bromide (CID 54767195) is 2-[(4-fluorophenyl)methyl]-1-methyl-7-phenylmethoxy-9-propylpyrido[3,4-b]indol-2-ium bromide.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-1-methyl-7-phenylmethoxy-9-propylpyrido[3,4-b]indol-2-ium bromide?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-1-methyl-7-phenylmethoxy-9-propylpyrido[3,4-b]indol-2-ium bromide is CCCn1c2cc(OCc3ccccc3)ccc2c2cc[n+](Cc3ccc(F)cc3)c(C)c21.[Br-].
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-1-methyl-7-phenylmethoxy-9-propylpyrido[3,4-b]indol-2-ium bromide?
The InChIKey is SIVFFLFLAHGUGB-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H28FN2O.BrH/c1-3-16-32-28-18-25(33-20-23-7-5-4-6-8-23)13-14-26(28)27-15-17-31(21(2)29(27)32)19-22-9-11-24(30)12-10-22;/h4-15,17-18H,3,16,19-20H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-[(4-fluorophenyl)methyl]-1-methyl-7-phenylmethoxy-9-propylpyrido[3,4-b]indol-2-ium bromide?
2-[(4-fluorophenyl)methyl]-1-methyl-7-phenylmethoxy-9-propylpyrido[3,4-b]indol-2-ium bromide has a molecular weight of 519.46 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-1-methyl-7-phenylmethoxy-9-propylpyrido[3,4-b]indol-2-ium bromide is sourced from PubChem (CID 54767195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).