1-phenyl-2-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)propan-1-one;hydrochloride

C20H21ClN2O — CID 11772200

IUPAC1-phenyl-2-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)propan-1-one;hydrochloride
SMILESCC(C(=O)c1ccccc1)C1NCCc2c1[nH]c1ccccc21.Cl
InChIInChI=1S/C20H20N2O.ClH/c1-13(20(23)14-7-3-2-4-8-14)18-19-16(11-12-21-18)15-9-5-6-10-17(15)22-19;/h2-10,13,18,21-22H,11-12H2,1H3;1H
InChIKeyTYOQLORLIIZCEN-UHFFFAOYSA-N
MW340.85 g/mol
LogP4.30
Rot. Bonds3

About 1-phenyl-2-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)propan-1-one;hydrochloride

1-phenyl-2-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)propan-1-one;hydrochloride (PubChem CID 11772200) has the molecular formula C20H21ClN2O and a molecular weight of 340.85 g/mol. Its IUPAC name is 1-phenyl-2-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-phenyl-2-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)propan-1-one;hydrochloride
PubChem CID11772200
Molecular FormulaC20H21ClN2O
Molecular Weight340.85 g/mol
Exact Mass340.13
IUPAC Name1-phenyl-2-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)propan-1-one;hydrochloride
SMILESCC(C(=O)c1ccccc1)C1NCCc2c1[nH]c1ccccc21.Cl
InChIInChI=1S/C20H20N2O.ClH/c1-13(20(23)14-7-3-2-4-8-14)18-19-16(11-12-21-18)15-9-5-6-10-17(15)22-19;/h2-10,13,18,21-22H,11-12H2,1H3;1H
InChIKeyTYOQLORLIIZCEN-UHFFFAOYSA-N
XLogP4.30
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.85
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-phenyl-2-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)propan-1-one;hydrochloride with MolForge

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Related Compounds

(1S)-1-propan-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 7262088
1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride
CID 6419924
(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxamide
CID 697981
1-(1,2-diphenylethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 25172395
ethyl (1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylate
CID 92857663
N-tert-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxamide
CID 70041117
benzyl (1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylate;hydrochloride
CID 141158550
(1R)-N-[(1R)-1-naphthalen-1-ylethyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxamide
CID 101454798
1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxylic acid
CID 19868835
2-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)acetamide
CID 86001661
N,N-dimethyl-1-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)methanamine
CID 10014060
(1R)-1-(4-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 6938357

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)propan-1-one;hydrochloride?
The IUPAC name of 1-phenyl-2-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)propan-1-one;hydrochloride (CID 11772200) is 1-phenyl-2-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)propan-1-one;hydrochloride.
What is the SMILES notation for 1-phenyl-2-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)propan-1-one;hydrochloride?
The canonical SMILES for 1-phenyl-2-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)propan-1-one;hydrochloride is CC(C(=O)c1ccccc1)C1NCCc2c1[nH]c1ccccc21.Cl.
What is the InChIKey of 1-phenyl-2-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)propan-1-one;hydrochloride?
The InChIKey is TYOQLORLIIZCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O.ClH/c1-13(20(23)14-7-3-2-4-8-14)18-19-16(11-12-21-18)15-9-5-6-10-17(15)22-19;/h2-10,13,18,21-22H,11-12H2,1H3;1H.
What are the key properties of 1-phenyl-2-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)propan-1-one;hydrochloride?
1-phenyl-2-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)propan-1-one;hydrochloride has a molecular weight of 340.85 g/mol, XLogP of 4.30, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)propan-1-one;hydrochloride is sourced from PubChem (CID 11772200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).