(1R,3R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1,3-dicarboxylate

C13H11N2O4- — CID 6997617

IUPAC(1R,3R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1,3-dicarboxylate
SMILESO=C([O-])[C@H]1Cc2c([nH]c3ccccc23)[C@H](C(=O)[O-])[NH2+]1
InChIInChI=1S/C13H12N2O4/c16-12(17)9-5-7-6-3-1-2-4-8(6)14-10(7)11(15-9)13(18)19/h1-4,9,11,14-15H,5H2,(H,16,17)(H,18,19)/p-1/t9-,11-/m1/s1
InChIKeyZWMZDKZTZLGVRQ-MWLCHTKSSA-M
MW259.24 g/mol
LogP-2.80
Rot. Bonds2

About (1R,3R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1,3-dicarboxylate

(1R,3R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1,3-dicarboxylate (PubChem CID 6997617) has the molecular formula C13H11N2O4- and a molecular weight of 259.24 g/mol. Its IUPAC name is (1R,3R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1,3-dicarboxylate.

Molecular Properties

Compound Name(1R,3R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1,3-dicarboxylate
PubChem CID6997617
Molecular FormulaC13H11N2O4-
Molecular Weight259.24 g/mol
Exact Mass259.07
IUPAC Name(1R,3R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1,3-dicarboxylate
SMILESO=C([O-])[C@H]1Cc2c([nH]c3ccccc23)[C@H](C(=O)[O-])[NH2+]1
InChIInChI=1S/C13H12N2O4/c16-12(17)9-5-7-6-3-1-2-4-8(6)14-10(7)11(15-9)13(18)19/h1-4,9,11,14-15H,5H2,(H,16,17)(H,18,19)/p-1/t9-,11-/m1/s1
InChIKeyZWMZDKZTZLGVRQ-MWLCHTKSSA-M
XLogP-2.80
TPSA112.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.24
LogP ≤ 5-2.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,3R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1,3-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

(1R,3R)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 6920042
(1R,3S)-1-(2-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 6935912
(1S,3R)-1-(4-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 6943515
(1S,3S)-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 7040196
(1R,3S)-1-pyridin-4-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 6990019
(1R,3S)-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 7040198
(1S,3S)-1-(2-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 6951631
1-(3-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 5158794
(3S)-1-(3-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 44660788
(1S,3S)-1-(2-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 6943472
(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-carboxylate
CID 6920097
(1S,3S)-1-(5-bromo-2-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 7076242

Frequently Asked Questions

What is the IUPAC name of (1R,3R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1,3-dicarboxylate?
The IUPAC name of (1R,3R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1,3-dicarboxylate (CID 6997617) is (1R,3R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1,3-dicarboxylate.
What is the SMILES notation for (1R,3R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1,3-dicarboxylate?
The canonical SMILES for (1R,3R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1,3-dicarboxylate is O=C([O-])[C@H]1Cc2c([nH]c3ccccc23)[C@H](C(=O)[O-])[NH2+]1.
What is the InChIKey of (1R,3R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1,3-dicarboxylate?
The InChIKey is ZWMZDKZTZLGVRQ-MWLCHTKSSA-M. The full InChI is InChI=1S/C13H12N2O4/c16-12(17)9-5-7-6-3-1-2-4-8(6)14-10(7)11(15-9)13(18)19/h1-4,9,11,14-15H,5H2,(H,16,17)(H,18,19)/p-1/t9-,11-/m1/s1.
What are the key properties of (1R,3R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1,3-dicarboxylate?
(1R,3R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1,3-dicarboxylate has a molecular weight of 259.24 g/mol, XLogP of -2.80, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1,3-dicarboxylate is sourced from PubChem (CID 6997617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).