2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium

C11H13N2+ — CID 6931422

IUPAC2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
SMILESc1ccc2c3c([nH]c2c1)C[NH2+]CC3
InChIInChI=1S/C11H12N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-4,12-13H,5-7H2/p+1
InChIKeyCFTOTSJVQRFXOF-UHFFFAOYSA-O
MW173.24 g/mol
LogP0.79
Rot. Bonds

About 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium

2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium (PubChem CID 6931422) has the molecular formula C11H13N2+ and a molecular weight of 173.24 g/mol. Its IUPAC name is 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium.

Molecular Properties

Compound Name2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
PubChem CID6931422
Molecular FormulaC11H13N2+
Molecular Weight173.24 g/mol
Exact Mass173.11
IUPAC Name2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
SMILESc1ccc2c3c([nH]c2c1)C[NH2+]CC3
InChIInChI=1S/C11H12N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-4,12-13H,5-7H2/p+1
InChIKeyCFTOTSJVQRFXOF-UHFFFAOYSA-O
XLogP0.79
TPSA32.40 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.24
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

molecular hydrogen;1,2,3,4-tetrahydrocyclopenta[b]indole
CID 162302713
ethane;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 158166358
2,3,4,5,6,11-hexahydro-1H-azocino[4,5-b]indole
CID 15192091
2-azanidylethylazanide;iodoplatinum;1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ide
CID 155634879
(1R)-1-propan-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 6941367
1,3,4,9-tetrahydropyrido[3,4-b]indol-2-amine
CID 118402613
2,2-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium iodide
CID 2752150
cyclopropanamine;1,2,3,4-tetrahydrocyclopenta[b]indole;hydrochloride
CID 67693209
1H-indole;2,3,4,9-tetrahydro-1H-carbazole
CID 161045949
(1S)-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 6936027
(1R)-1-(trifluoromethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 7221946
2,3,4,9-tetrahydro-1H-carbazol-2-ylcarbamic acid
CID 20529231

Frequently Asked Questions

What is the IUPAC name of 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium?
The IUPAC name of 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium (CID 6931422) is 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium.
What is the SMILES notation for 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium?
The canonical SMILES for 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium is c1ccc2c3c([nH]c2c1)C[NH2+]CC3.
What is the InChIKey of 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium?
The InChIKey is CFTOTSJVQRFXOF-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H12N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-4,12-13H,5-7H2/p+1.
What are the key properties of 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium?
2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium has a molecular weight of 173.24 g/mol, XLogP of 0.79, 0 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium is sourced from PubChem (CID 6931422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).