(3R)-9-formyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid

C13H12N2O3 — CID 74890052

IUPAC(3R)-9-formyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
SMILESO=Cn1c2c(c3ccccc31)C[C@H](C(=O)O)NC2
InChIInChI=1S/C13H12N2O3/c16-7-15-11-4-2-1-3-8(11)9-5-10(13(17)18)14-6-12(9)15/h1-4,7,10,14H,5-6H2,(H,17,18)/t10-/m1/s1
InChIKeyVJYUNQMIHMFEKK-SNVBAGLBSA-N
MW244.25 g/mol
LogP0.78
Rot. Bonds2

About (3R)-9-formyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid

(3R)-9-formyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 74890052) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is (3R)-9-formyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-9-formyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
PubChem CID74890052
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name(3R)-9-formyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
SMILESO=Cn1c2c(c3ccccc31)C[C@H](C(=O)O)NC2
InChIInChI=1S/C13H12N2O3/c16-7-15-11-4-2-1-3-8(11)9-5-10(13(17)18)14-6-12(9)15/h1-4,7,10,14H,5-6H2,(H,17,18)/t10-/m1/s1
InChIKeyVJYUNQMIHMFEKK-SNVBAGLBSA-N
XLogP0.78
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

L-Tryptophan
CID 6305
D-Tryptophan
CID 9060
Dl-Tryptophan
CID 1148
N-Acetyl-L-tryptophan
CID 700653
N-Acetyltryptophan
CID 2002
Indoximod
CID 405012
Valyltryptophan
CID 168182
1,2,3,4-Tetrahydro-Beta-Carboline-3-Carboxylic Acid
CID 98285
1-Methyl-L-tryptophan
CID 676159
Hypaphorine
CID 442106
Ala-Trp
CID 85362
(3S)-1H,2H,3H,4H,9H-pyrido(3,4-b)indole-3-carboxylic acid
CID 449440

Frequently Asked Questions

What is the IUPAC name of (3R)-9-formyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of (3R)-9-formyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid (CID 74890052) is (3R)-9-formyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for (3R)-9-formyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for (3R)-9-formyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid is O=Cn1c2c(c3ccccc31)C[C@H](C(=O)O)NC2.
What is the InChIKey of (3R)-9-formyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is VJYUNQMIHMFEKK-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H12N2O3/c16-7-15-11-4-2-1-3-8(11)9-5-10(13(17)18)14-6-12(9)15/h1-4,7,10,14H,5-6H2,(H,17,18)/t10-/m1/s1.
What are the key properties of (3R)-9-formyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
(3R)-9-formyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 244.25 g/mol, XLogP of 0.78, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-9-formyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 74890052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).