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

C34H29BrN2O2 — CID 118733613

IUPAC2-(9-benzyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium-2-yl)-1-phenylethanone bromide
SMILESCc1c2c(cc[n+]1CC(=O)c1ccccc1)c1ccc(OCc3ccccc3)cc1n2Cc1ccccc1.[Br-]
InChIInChI=1S/C34H29N2O2.BrH/c1-25-34-31(19-20-35(25)23-33(37)28-15-9-4-10-16-28)30-18-17-29(38-24-27-13-7-3-8-14-27)21-32(30)36(34)22-26-11-5-2-6-12-26;/h2-21H,22-24H2,1H3;1H/q+1;/p-1
InChIKeyFKJFSMZHOBKBIQ-UHFFFAOYSA-M
MW577.52 g/mol
LogP3.90
Rot. Bonds8

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

2-(9-benzyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium-2-yl)-1-phenylethanone bromide (PubChem CID 118733613) has the molecular formula C34H29BrN2O2 and a molecular weight of 577.52 g/mol. Its IUPAC name is 2-(9-benzyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium-2-yl)-1-phenylethanone bromide.

Molecular Properties

Compound Name2-(9-benzyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium-2-yl)-1-phenylethanone bromide
PubChem CID118733613
Molecular FormulaC34H29BrN2O2
Molecular Weight577.52 g/mol
Exact Mass576.14
IUPAC Name2-(9-benzyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium-2-yl)-1-phenylethanone bromide
SMILESCc1c2c(cc[n+]1CC(=O)c1ccccc1)c1ccc(OCc3ccccc3)cc1n2Cc1ccccc1.[Br-]
InChIInChI=1S/C34H29N2O2.BrH/c1-25-34-31(19-20-35(25)23-33(37)28-15-9-4-10-16-28)30-18-17-29(38-24-27-13-7-3-8-14-27)21-32(30)36(34)22-26-11-5-2-6-12-26;/h2-21H,22-24H2,1H3;1H/q+1;/p-1
InChIKeyFKJFSMZHOBKBIQ-UHFFFAOYSA-M
XLogP3.90
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.52
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(9-benzyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium-2-yl)-1-phenylethanone bromide?
The IUPAC name of 2-(9-benzyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium-2-yl)-1-phenylethanone bromide (CID 118733613) is 2-(9-benzyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium-2-yl)-1-phenylethanone bromide.
What is the SMILES notation for 2-(9-benzyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium-2-yl)-1-phenylethanone bromide?
The canonical SMILES for 2-(9-benzyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium-2-yl)-1-phenylethanone bromide is Cc1c2c(cc[n+]1CC(=O)c1ccccc1)c1ccc(OCc3ccccc3)cc1n2Cc1ccccc1.[Br-].
What is the InChIKey of 2-(9-benzyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium-2-yl)-1-phenylethanone bromide?
The InChIKey is FKJFSMZHOBKBIQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H29N2O2.BrH/c1-25-34-31(19-20-35(25)23-33(37)28-15-9-4-10-16-28)30-18-17-29(38-24-27-13-7-3-8-14-27)21-32(30)36(34)22-26-11-5-2-6-12-26;/h2-21H,22-24H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-(9-benzyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium-2-yl)-1-phenylethanone bromide?
2-(9-benzyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium-2-yl)-1-phenylethanone bromide has a molecular weight of 577.52 g/mol, XLogP of 3.90, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-benzyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium-2-yl)-1-phenylethanone bromide is sourced from PubChem (CID 118733613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).