9-[(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)pyrido[3,4-b]indole-3-carboxamide;hydrochloride

C21H19ClFN3O2 — CID 46704091

IUPAC9-[(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)pyrido[3,4-b]indole-3-carboxamide;hydrochloride
SMILESCl.O=C(NCCO)c1cc2c3ccccc3n(Cc3ccc(F)cc3)c2cn1
InChIInChI=1S/C21H18FN3O2.ClH/c22-15-7-5-14(6-8-15)13-25-19-4-2-1-3-16(19)17-11-18(24-12-20(17)25)21(27)23-9-10-26;/h1-8,11-12,26H,9-10,13H2,(H,23,27);1H
InChIKeyKOZUVPVQKWZYJK-UHFFFAOYSA-N
MW399.85 g/mol
LogP3.52
Rot. Bonds5

About 9-[(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)pyrido[3,4-b]indole-3-carboxamide;hydrochloride

9-[(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)pyrido[3,4-b]indole-3-carboxamide;hydrochloride (PubChem CID 46704091) has the molecular formula C21H19ClFN3O2 and a molecular weight of 399.85 g/mol. Its IUPAC name is 9-[(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)pyrido[3,4-b]indole-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name9-[(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)pyrido[3,4-b]indole-3-carboxamide;hydrochloride
PubChem CID46704091
Molecular FormulaC21H19ClFN3O2
Molecular Weight399.85 g/mol
Exact Mass399.11
IUPAC Name9-[(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)pyrido[3,4-b]indole-3-carboxamide;hydrochloride
SMILESCl.O=C(NCCO)c1cc2c3ccccc3n(Cc3ccc(F)cc3)c2cn1
InChIInChI=1S/C21H18FN3O2.ClH/c22-15-7-5-14(6-8-15)13-25-19-4-2-1-3-16(19)17-11-18(24-12-20(17)25)21(27)23-9-10-26;/h1-8,11-12,26H,9-10,13H2,(H,23,27);1H
InChIKeyKOZUVPVQKWZYJK-UHFFFAOYSA-N
XLogP3.52
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.85
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

9-[(4-fluorophenyl)methyl]-N-hydroxypyrido[3,4-b]indole-3-carboxamide
CID 3013459
9-[(4-fluorophenyl)methyl]-N-hydroxy-N-methylpyrido[3,4-b]indole-3-carboxamide
CID 3013467
benzyl 9-benzylpyrido[3,4-b]indole-3-carboxylate
CID 11639750
methyl 9-[(3,5-dinitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
CID 18412208
(9-benzylpyrido[3,4-b]indol-3-yl)-(4-hydroxypiperidin-1-yl)methanone
CID 72721233
9-[[6-(4-fluorophenyl)-3-pyridinyl]methyl]carbazole
CID 102165826
N-[2-(4-fluorophenyl)ethyl]-5-(2-phenylethylamino)pyridine-2-carboxamide
CID 109191849
1-[(4-acetamidophenyl)methyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxyethyl)-2-oxo-1,5-naphthyridine-3-carboxamide
CID 69480963
1-[(4-fluorophenyl)methyl]-N-hydroxy-3-(hydroxymethyl)-N-methylpyrrolo[2,3-c]pyridine-5-carboxamide
CID 52947619
3-amino-1-[(4-fluorophenyl)methyl]-N-hydroxypyrrolo[2,3-c]pyridine-5-carboxamide
CID 89364180
azane;1-[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-3-yl]-2-[[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]heptan-2-amine
CID 175008176
3-[(4-fluorophenyl)methyl]-N-phenoxyimidazo[4,5-c]pyridine-6-carboxamide
CID 10044170

Frequently Asked Questions

What is the IUPAC name of 9-[(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)pyrido[3,4-b]indole-3-carboxamide;hydrochloride?
The IUPAC name of 9-[(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)pyrido[3,4-b]indole-3-carboxamide;hydrochloride (CID 46704091) is 9-[(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)pyrido[3,4-b]indole-3-carboxamide;hydrochloride.
What is the SMILES notation for 9-[(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)pyrido[3,4-b]indole-3-carboxamide;hydrochloride?
The canonical SMILES for 9-[(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)pyrido[3,4-b]indole-3-carboxamide;hydrochloride is Cl.O=C(NCCO)c1cc2c3ccccc3n(Cc3ccc(F)cc3)c2cn1.
What is the InChIKey of 9-[(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)pyrido[3,4-b]indole-3-carboxamide;hydrochloride?
The InChIKey is KOZUVPVQKWZYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O2.ClH/c22-15-7-5-14(6-8-15)13-25-19-4-2-1-3-16(19)17-11-18(24-12-20(17)25)21(27)23-9-10-26;/h1-8,11-12,26H,9-10,13H2,(H,23,27);1H.
What are the key properties of 9-[(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)pyrido[3,4-b]indole-3-carboxamide;hydrochloride?
9-[(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)pyrido[3,4-b]indole-3-carboxamide;hydrochloride has a molecular weight of 399.85 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)pyrido[3,4-b]indole-3-carboxamide;hydrochloride is sourced from PubChem (CID 46704091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).