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

C22H17N2O+ — CID 155526773

IUPAC2-benzyl-1-(furan-2-yl)-9H-pyrido[3,4-b]indol-2-ium
SMILESc1ccc(C[n+]2ccc3c([nH]c4ccccc43)c2-c2ccco2)cc1
InChIInChI=1S/C22H16N2O/c1-2-7-16(8-3-1)15-24-13-12-18-17-9-4-5-10-19(17)23-21(18)22(24)20-11-6-14-25-20/h1-14H,15H2/p+1
InChIKeyJHFNPLVKCUJXJU-UHFFFAOYSA-O
MW325.39 g/mol
LogP4.92
Rot. Bonds3

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

2-benzyl-1-(furan-2-yl)-9H-pyrido[3,4-b]indol-2-ium (PubChem CID 155526773) has the molecular formula C22H17N2O+ and a molecular weight of 325.39 g/mol. Its IUPAC name is 2-benzyl-1-(furan-2-yl)-9H-pyrido[3,4-b]indol-2-ium.

Molecular Properties

Compound Name2-benzyl-1-(furan-2-yl)-9H-pyrido[3,4-b]indol-2-ium
PubChem CID155526773
Molecular FormulaC22H17N2O+
Molecular Weight325.39 g/mol
Exact Mass325.13
IUPAC Name2-benzyl-1-(furan-2-yl)-9H-pyrido[3,4-b]indol-2-ium
SMILESc1ccc(C[n+]2ccc3c([nH]c4ccccc43)c2-c2ccco2)cc1
InChIInChI=1S/C22H16N2O/c1-2-7-16(8-3-1)15-24-13-12-18-17-9-4-5-10-19(17)23-21(18)22(24)20-11-6-14-25-20/h1-14H,15H2/p+1
InChIKeyJHFNPLVKCUJXJU-UHFFFAOYSA-O
XLogP4.92
TPSA32.81 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-1-(furan-2-yl)-9H-pyrido[3,4-b]indol-2-ium?
The IUPAC name of 2-benzyl-1-(furan-2-yl)-9H-pyrido[3,4-b]indol-2-ium (CID 155526773) is 2-benzyl-1-(furan-2-yl)-9H-pyrido[3,4-b]indol-2-ium.
What is the SMILES notation for 2-benzyl-1-(furan-2-yl)-9H-pyrido[3,4-b]indol-2-ium?
The canonical SMILES for 2-benzyl-1-(furan-2-yl)-9H-pyrido[3,4-b]indol-2-ium is c1ccc(C[n+]2ccc3c([nH]c4ccccc43)c2-c2ccco2)cc1.
What is the InChIKey of 2-benzyl-1-(furan-2-yl)-9H-pyrido[3,4-b]indol-2-ium?
The InChIKey is JHFNPLVKCUJXJU-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H16N2O/c1-2-7-16(8-3-1)15-24-13-12-18-17-9-4-5-10-19(17)23-21(18)22(24)20-11-6-14-25-20/h1-14H,15H2/p+1.
What are the key properties of 2-benzyl-1-(furan-2-yl)-9H-pyrido[3,4-b]indol-2-ium?
2-benzyl-1-(furan-2-yl)-9H-pyrido[3,4-b]indol-2-ium has a molecular weight of 325.39 g/mol, XLogP of 4.92, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-(furan-2-yl)-9H-pyrido[3,4-b]indol-2-ium is sourced from PubChem (CID 155526773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).