2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole-1-carboxylic acid

C12H12N2O2 — CID 12627214

IUPAC2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole-1-carboxylic acid
SMILESO=C(O)C1NCCc2[nH]c3ccccc3c21
InChIInChI=1S/C12H12N2O2/c15-12(16)11-10-7-3-1-2-4-8(7)14-9(10)5-6-13-11/h1-4,11,13-14H,5-6H2,(H,15,16)
InChIKeyLCCFBQOGARJSAX-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.44
Rot. Bonds1

About 2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole-1-carboxylic acid

2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole-1-carboxylic acid (PubChem CID 12627214) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole-1-carboxylic acid.

Molecular Properties

Compound Name2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole-1-carboxylic acid
PubChem CID12627214
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole-1-carboxylic acid
SMILESO=C(O)C1NCCc2[nH]c3ccccc3c21
InChIInChI=1S/C12H12N2O2/c15-12(16)11-10-7-3-1-2-4-8(7)14-9(10)5-6-13-11/h1-4,11,13-14H,5-6H2,(H,15,16)
InChIKeyLCCFBQOGARJSAX-UHFFFAOYSA-N
XLogP1.44
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 ≤ 51.44
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

(3R,4R)-4-methyl-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylic acid
CID 838888
(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxamide
CID 697981
1-ethyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylic acid
CID 130233348
(4R)-4-methyl-2,3,4,9-tetrahydro-1H-carbazole
CID 9350450
argon;1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
CID 160886017
(4R)-2-(1-benzothiophen-3-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid
CID 95881111
9H-carbazole;carbonic acid
CID 67577328
benzyl (1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylate;hydrochloride
CID 141158550
1-cyclobutyl-1,2,3,4-tetrahydrocyclopenta[b]indole
CID 173177006
4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 70766706
1-phenyl-2-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)propan-1-one;hydrochloride
CID 11772200
ethyl (1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylate
CID 92857663

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole-1-carboxylic acid?
The IUPAC name of 2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole-1-carboxylic acid (CID 12627214) is 2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole-1-carboxylic acid.
What is the SMILES notation for 2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole-1-carboxylic acid?
The canonical SMILES for 2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole-1-carboxylic acid is O=C(O)C1NCCc2[nH]c3ccccc3c21.
What is the InChIKey of 2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole-1-carboxylic acid?
The InChIKey is LCCFBQOGARJSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c15-12(16)11-10-7-3-1-2-4-8(7)14-9(10)5-6-13-11/h1-4,11,13-14H,5-6H2,(H,15,16).
What are the key properties of 2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole-1-carboxylic acid?
2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole-1-carboxylic acid has a molecular weight of 216.24 g/mol, XLogP of 1.44, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole-1-carboxylic acid is sourced from PubChem (CID 12627214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).