4,4-dideuterio-3,9-dihydro-1H-pyrido[3,4-b]indole-2,3-dicarboxylic acid

C13H12N2O4 — CID 175928782

IUPAC4,4-dideuterio-3,9-dihydro-1H-pyrido[3,4-b]indole-2,3-dicarboxylic acid
SMILES[2H]C1([2H])c2c([nH]c3ccccc23)CN(C(=O)O)C1C(=O)O
InChIInChI=1S/C13H12N2O4/c16-12(17)11-5-8-7-3-1-2-4-9(7)14-10(8)6-15(11)13(18)19/h1-4,11,14H,5-6H2,(H,16,17)(H,18,19)/i5D2
InChIKeyWQUCNRVEMCJEFR-BFWBPSQCSA-N
MW262.26 g/mol
LogP1.66
Rot. Bonds1

About 4,4-dideuterio-3,9-dihydro-1H-pyrido[3,4-b]indole-2,3-dicarboxylic acid

4,4-dideuterio-3,9-dihydro-1H-pyrido[3,4-b]indole-2,3-dicarboxylic acid (PubChem CID 175928782) has the molecular formula C13H12N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 4,4-dideuterio-3,9-dihydro-1H-pyrido[3,4-b]indole-2,3-dicarboxylic acid.

Molecular Properties

Compound Name4,4-dideuterio-3,9-dihydro-1H-pyrido[3,4-b]indole-2,3-dicarboxylic acid
PubChem CID175928782
Molecular FormulaC13H12N2O4
Molecular Weight262.26 g/mol
Exact Mass262.09
IUPAC Name4,4-dideuterio-3,9-dihydro-1H-pyrido[3,4-b]indole-2,3-dicarboxylic acid
SMILES[2H]C1([2H])c2c([nH]c3ccccc23)CN(C(=O)O)C1C(=O)O
InChIInChI=1S/C13H12N2O4/c16-12(17)11-5-8-7-3-1-2-4-9(7)14-10(8)6-15(11)13(18)19/h1-4,11,14H,5-6H2,(H,16,17)(H,18,19)/i5D2
InChIKeyWQUCNRVEMCJEFR-BFWBPSQCSA-N
XLogP1.66
TPSA93.63 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-2-benzyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
CID 57400765
3,4-dihydro-1H-pyrrolo[3,4-b]indole-2-carboxylic acid
CID 175852377
(3S)-2-[(2S,3R)-2-amino-3-hydroxybutanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
CID 46206426
(3S)-2-[(2S)-2,5-diamino-5-oxopentanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
CID 46201882
disodium;2-sulfidocarbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 88644242
1,3,4,9-tetrahydropyrido[3,4-b]indole-1,2-dicarboxylic acid
CID 90810083
(2S,3aR)-2,3,3a,4,9,10-hexahydro-1H-indolizino[6,7-b]indole-2-carboxylic acid
CID 97297670
3-[(6-carboxy-6-ethylcyclohexa-2,4-dien-1-yl)carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylic acid
CID 70157358
methyl (3S)-2-(propan-2-ylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 57395527
2-O-tert-butyl 3-O-methyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2,3-dicarboxylate
CID 74324887
(3R)-2-(4-methoxyphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
CID 20640753
benzyl (3R)-3-(2-hydroxyethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 13375570

Frequently Asked Questions

What is the IUPAC name of 4,4-dideuterio-3,9-dihydro-1H-pyrido[3,4-b]indole-2,3-dicarboxylic acid?
The IUPAC name of 4,4-dideuterio-3,9-dihydro-1H-pyrido[3,4-b]indole-2,3-dicarboxylic acid (CID 175928782) is 4,4-dideuterio-3,9-dihydro-1H-pyrido[3,4-b]indole-2,3-dicarboxylic acid.
What is the SMILES notation for 4,4-dideuterio-3,9-dihydro-1H-pyrido[3,4-b]indole-2,3-dicarboxylic acid?
The canonical SMILES for 4,4-dideuterio-3,9-dihydro-1H-pyrido[3,4-b]indole-2,3-dicarboxylic acid is [2H]C1([2H])c2c([nH]c3ccccc23)CN(C(=O)O)C1C(=O)O.
What is the InChIKey of 4,4-dideuterio-3,9-dihydro-1H-pyrido[3,4-b]indole-2,3-dicarboxylic acid?
The InChIKey is WQUCNRVEMCJEFR-BFWBPSQCSA-N. The full InChI is InChI=1S/C13H12N2O4/c16-12(17)11-5-8-7-3-1-2-4-9(7)14-10(8)6-15(11)13(18)19/h1-4,11,14H,5-6H2,(H,16,17)(H,18,19)/i5D2.
What are the key properties of 4,4-dideuterio-3,9-dihydro-1H-pyrido[3,4-b]indole-2,3-dicarboxylic acid?
4,4-dideuterio-3,9-dihydro-1H-pyrido[3,4-b]indole-2,3-dicarboxylic acid has a molecular weight of 262.26 g/mol, XLogP of 1.66, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dideuterio-3,9-dihydro-1H-pyrido[3,4-b]indole-2,3-dicarboxylic acid is sourced from PubChem (CID 175928782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).