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

C18H14N2O2 — CID 162800602

IUPAC2-(2,9-dihydro-1H-pyrido[3,4-b]indol-2-ium-2-yl)benzoate
SMILESO=C([O-])c1ccccc1[NH+]1C=Cc2c([nH]c3ccccc23)C1
InChIInChI=1S/C18H14N2O2/c21-18(22)14-6-2-4-8-17(14)20-10-9-13-12-5-1-3-7-15(12)19-16(13)11-20/h1-10,19H,11H2,(H,21,22)
InChIKeyQVMBYMYVWOBECE-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.23
Rot. Bonds2

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

2-(2,9-dihydro-1H-pyrido[3,4-b]indol-2-ium-2-yl)benzoate (PubChem CID 162800602) has the molecular formula C18H14N2O2 and a molecular weight of 290.32 g/mol. Its IUPAC name is 2-(2,9-dihydro-1H-pyrido[3,4-b]indol-2-ium-2-yl)benzoate.

Molecular Properties

Compound Name2-(2,9-dihydro-1H-pyrido[3,4-b]indol-2-ium-2-yl)benzoate
PubChem CID162800602
Molecular FormulaC18H14N2O2
Molecular Weight290.32 g/mol
Exact Mass290.11
IUPAC Name2-(2,9-dihydro-1H-pyrido[3,4-b]indol-2-ium-2-yl)benzoate
SMILESO=C([O-])c1ccccc1[NH+]1C=Cc2c([nH]c3ccccc23)C1
InChIInChI=1S/C18H14N2O2/c21-18(22)14-6-2-4-8-17(14)20-10-9-13-12-5-1-3-7-15(12)19-16(13)11-20/h1-10,19H,11H2,(H,21,22)
InChIKeyQVMBYMYVWOBECE-UHFFFAOYSA-N
XLogP1.23
TPSA60.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,9-dihydro-1H-pyrido[3,4-b]indol-2-ium-2-yl)benzoate?
The IUPAC name of 2-(2,9-dihydro-1H-pyrido[3,4-b]indol-2-ium-2-yl)benzoate (CID 162800602) is 2-(2,9-dihydro-1H-pyrido[3,4-b]indol-2-ium-2-yl)benzoate.
What is the SMILES notation for 2-(2,9-dihydro-1H-pyrido[3,4-b]indol-2-ium-2-yl)benzoate?
The canonical SMILES for 2-(2,9-dihydro-1H-pyrido[3,4-b]indol-2-ium-2-yl)benzoate is O=C([O-])c1ccccc1[NH+]1C=Cc2c([nH]c3ccccc23)C1.
What is the InChIKey of 2-(2,9-dihydro-1H-pyrido[3,4-b]indol-2-ium-2-yl)benzoate?
The InChIKey is QVMBYMYVWOBECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O2/c21-18(22)14-6-2-4-8-17(14)20-10-9-13-12-5-1-3-7-15(12)19-16(13)11-20/h1-10,19H,11H2,(H,21,22).
What are the key properties of 2-(2,9-dihydro-1H-pyrido[3,4-b]indol-2-ium-2-yl)benzoate?
2-(2,9-dihydro-1H-pyrido[3,4-b]indol-2-ium-2-yl)benzoate has a molecular weight of 290.32 g/mol, XLogP of 1.23, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,9-dihydro-1H-pyrido[3,4-b]indol-2-ium-2-yl)benzoate is sourced from PubChem (CID 162800602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).