2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate

C12H12N2O2 — CID 3288669

IUPAC2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
SMILESO=C([O-])C1Cc2c([nH]c3ccccc23)C[NH2+]1
InChIInChI=1S/C12H12N2O2/c15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10/h1-4,10,13-14H,5-6H2,(H,15,16)
InChIKeyFSNCEEGOMTYXKY-UHFFFAOYSA-N
MW216.24 g/mol
LogP-1.09
Rot. Bonds1

About 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate

2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate (PubChem CID 3288669) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate.

Molecular Properties

Compound Name2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
PubChem CID3288669
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
SMILESO=C([O-])C1Cc2c([nH]c3ccccc23)C[NH2+]1
InChIInChI=1S/C12H12N2O2/c15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10/h1-4,10,13-14H,5-6H2,(H,15,16)
InChIKeyFSNCEEGOMTYXKY-UHFFFAOYSA-N
XLogP-1.09
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 5-1.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate?
The IUPAC name of 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate (CID 3288669) is 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate.
What is the SMILES notation for 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate?
The canonical SMILES for 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate is O=C([O-])C1Cc2c([nH]c3ccccc23)C[NH2+]1.
What is the InChIKey of 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate?
The InChIKey is FSNCEEGOMTYXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10/h1-4,10,13-14H,5-6H2,(H,15,16).
What are the key properties of 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate?
2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate has a molecular weight of 216.24 g/mol, XLogP of -1.09, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate is sourced from PubChem (CID 3288669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).