1-(1,3-benzodioxol-5-yl)-2-benzyl-9H-pyrido[3,4-b]indol-2-ium bromide

C25H19BrN2O2 — CID 155547584

IUPAC1-(1,3-benzodioxol-5-yl)-2-benzyl-9H-pyrido[3,4-b]indol-2-ium bromide
SMILES[Br-].c1ccc(C[n+]2ccc3c([nH]c4ccccc43)c2-c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C25H18N2O2.BrH/c1-2-6-17(7-3-1)15-27-13-12-20-19-8-4-5-9-21(19)26-24(20)25(27)18-10-11-22-23(14-18)29-16-28-22;/h1-14H,15-16H2;1H
InChIKeyRUOBKBGKADCXRV-UHFFFAOYSA-N
MW459.34 g/mol
LogP2.06
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-2-benzyl-9H-pyrido[3,4-b]indol-2-ium bromide

1-(1,3-benzodioxol-5-yl)-2-benzyl-9H-pyrido[3,4-b]indol-2-ium bromide (PubChem CID 155547584) has the molecular formula C25H19BrN2O2 and a molecular weight of 459.34 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-benzyl-9H-pyrido[3,4-b]indol-2-ium bromide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-benzyl-9H-pyrido[3,4-b]indol-2-ium bromide
PubChem CID155547584
Molecular FormulaC25H19BrN2O2
Molecular Weight459.34 g/mol
Exact Mass458.06
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-benzyl-9H-pyrido[3,4-b]indol-2-ium bromide
SMILES[Br-].c1ccc(C[n+]2ccc3c([nH]c4ccccc43)c2-c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C25H18N2O2.BrH/c1-2-6-17(7-3-1)15-27-13-12-20-19-8-4-5-9-21(19)26-24(20)25(27)18-10-11-22-23(14-18)29-16-28-22;/h1-14H,15-16H2;1H
InChIKeyRUOBKBGKADCXRV-UHFFFAOYSA-N
XLogP2.06
TPSA38.13 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.34
LogP ≤ 52.06
H-Bond Donors ≤ 51
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 1-(1,3-benzodioxol-5-yl)-2-benzyl-9H-pyrido[3,4-b]indol-2-ium bromide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-benzyl-9H-pyrido[3,4-b]indol-2-ium bromide (CID 155547584) is 1-(1,3-benzodioxol-5-yl)-2-benzyl-9H-pyrido[3,4-b]indol-2-ium bromide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-benzyl-9H-pyrido[3,4-b]indol-2-ium bromide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-benzyl-9H-pyrido[3,4-b]indol-2-ium bromide is [Br-].c1ccc(C[n+]2ccc3c([nH]c4ccccc43)c2-c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-benzyl-9H-pyrido[3,4-b]indol-2-ium bromide?
The InChIKey is RUOBKBGKADCXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O2.BrH/c1-2-6-17(7-3-1)15-27-13-12-20-19-8-4-5-9-21(19)26-24(20)25(27)18-10-11-22-23(14-18)29-16-28-22;/h1-14H,15-16H2;1H.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-benzyl-9H-pyrido[3,4-b]indol-2-ium bromide?
1-(1,3-benzodioxol-5-yl)-2-benzyl-9H-pyrido[3,4-b]indol-2-ium bromide has a molecular weight of 459.34 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-benzyl-9H-pyrido[3,4-b]indol-2-ium bromide is sourced from PubChem (CID 155547584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).