1-ethynyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C13H12N2 — CID 14946832

IUPAC1-ethynyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESC#CC1NCCc2c1[nH]c1ccccc21
InChIInChI=1S/C13H12N2/c1-2-11-13-10(7-8-14-11)9-5-3-4-6-12(9)15-13/h1,3-6,11,14-15H,7-8H2
InChIKeyQNLDACAPVYLWDH-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.99
Rot. Bonds

About 1-ethynyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

1-ethynyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 14946832) has the molecular formula C13H12N2 and a molecular weight of 196.25 g/mol. Its IUPAC name is 1-ethynyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name1-ethynyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID14946832
Molecular FormulaC13H12N2
Molecular Weight196.25 g/mol
Exact Mass196.10
IUPAC Name1-ethynyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESC#CC1NCCc2c1[nH]c1ccccc21
InChIInChI=1S/C13H12N2/c1-2-11-13-10(7-8-14-11)9-5-3-4-6-12(9)15-13/h1,3-6,11,14-15H,7-8H2
InChIKeyQNLDACAPVYLWDH-UHFFFAOYSA-N
XLogP1.99
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-ethynyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride
CID 6419924
(1S)-1-propan-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 7262088
(1S)-1-(2-bromophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 1134278
(1R)-1-(4-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 6938357
2-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)acetamide
CID 86001661
(1R)-1-(4-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 770530
(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxamide
CID 697981
N,N-dimethyl-1-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)methanamine
CID 10014060
2-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)ethanamine;dihydrochloride
CID 132585352
1-(4-ethenylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 121486176
2,4-dichloro-6-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol
CID 2831073
1-(2-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3300125

Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of 1-ethynyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 14946832) is 1-ethynyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for 1-ethynyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for 1-ethynyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is C#CC1NCCc2c1[nH]c1ccccc21.
What is the InChIKey of 1-ethynyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is QNLDACAPVYLWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2/c1-2-11-13-10(7-8-14-11)9-5-3-4-6-12(9)15-13/h1,3-6,11,14-15H,7-8H2.
What are the key properties of 1-ethynyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
1-ethynyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 196.25 g/mol, XLogP of 1.99, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 14946832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).