2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-6-carboxylic acid

C12H12N2O2 — CID 83886993

IUPAC2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-6-carboxylic acid
SMILESO=C(O)c1ccc2[nH]c3c(c2c1)CCNC3
InChIInChI=1S/C12H12N2O2/c15-12(16)7-1-2-10-9(5-7)8-3-4-13-6-11(8)14-10/h1-2,5,13-14H,3-4,6H2,(H,15,16)
InChIKeyZBSPIRVLLGTJJZ-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.51
Rot. Bonds1

About 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-6-carboxylic acid

2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-6-carboxylic acid (PubChem CID 83886993) 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]indole-6-carboxylic acid.

Molecular Properties

Compound Name2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-6-carboxylic acid
PubChem CID83886993
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-6-carboxylic acid
SMILESO=C(O)c1ccc2[nH]c3c(c2c1)CCNC3
InChIInChI=1S/C12H12N2O2/c15-12(16)7-1-2-10-9(5-7)8-3-4-13-6-11(8)14-10/h1-2,5,13-14H,3-4,6H2,(H,15,16)
InChIKeyZBSPIRVLLGTJJZ-UHFFFAOYSA-N
XLogP1.51
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.51
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

methane;2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole-8-carboxylic acid
CID 143296449
6-tert-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 59436669
6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride
CID 19807228
(6S)-6-amino-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylic acid
CID 95426173
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-yl)methanone
CID 23377647
2-oxo-2-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)acetic acid
CID 117359601
ethane;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 158166358
2-propanoyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid
CID 56766556
2-(3,4-dimethylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid
CID 113081838
4,7-dioxa-14,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16)-tetraene
CID 82495080
2-(furan-2-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid
CID 113081820
2-[4-(dimethylsulfamoyl)benzoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid
CID 75414304

Frequently Asked Questions

What is the IUPAC name of 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-6-carboxylic acid?
The IUPAC name of 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-6-carboxylic acid (CID 83886993) is 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-6-carboxylic acid.
What is the SMILES notation for 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-6-carboxylic acid?
The canonical SMILES for 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-6-carboxylic acid is O=C(O)c1ccc2[nH]c3c(c2c1)CCNC3.
What is the InChIKey of 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-6-carboxylic acid?
The InChIKey is ZBSPIRVLLGTJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c15-12(16)7-1-2-10-9(5-7)8-3-4-13-6-11(8)14-10/h1-2,5,13-14H,3-4,6H2,(H,15,16).
What are the key properties of 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-6-carboxylic acid?
2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-6-carboxylic acid has a molecular weight of 216.24 g/mol, XLogP of 1.51, 1 rotatable bonds, 3 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]indole-6-carboxylic acid is sourced from PubChem (CID 83886993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).