2-fluoro-N-[(2S)-3-methyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-2-yl]benzamide

C23H24FN3O2 — CID 41268073

IUPAC2-fluoro-N-[(2S)-3-methyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-2-yl]benzamide
SMILESCC(C)[C@H](NC(=O)c1ccccc1F)C(=O)N1CCc2[nH]c3ccccc3c2C1
InChIInChI=1S/C23H24FN3O2/c1-14(2)21(26-22(28)16-8-3-5-9-18(16)24)23(29)27-12-11-20-17(13-27)15-7-4-6-10-19(15)25-20/h3-10,14,21,25H,11-13H2,1-2H3,(H,26,28)/t21-/m0/s1
InChIKeyYBVGYFIOYHRDMU-NRFANRHFSA-N
MW393.46 g/mol
LogP3.65
Rot. Bonds4

About 2-fluoro-N-[(2S)-3-methyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-2-yl]benzamide

2-fluoro-N-[(2S)-3-methyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-2-yl]benzamide (PubChem CID 41268073) has the molecular formula C23H24FN3O2 and a molecular weight of 393.46 g/mol. Its IUPAC name is 2-fluoro-N-[(2S)-3-methyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-2-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[(2S)-3-methyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-2-yl]benzamide
PubChem CID41268073
Molecular FormulaC23H24FN3O2
Molecular Weight393.46 g/mol
Exact Mass393.19
IUPAC Name2-fluoro-N-[(2S)-3-methyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-2-yl]benzamide
SMILESCC(C)[C@H](NC(=O)c1ccccc1F)C(=O)N1CCc2[nH]c3ccccc3c2C1
InChIInChI=1S/C23H24FN3O2/c1-14(2)21(26-22(28)16-8-3-5-9-18(16)24)23(29)27-12-11-20-17(13-27)15-7-4-6-10-19(15)25-20/h3-10,14,21,25H,11-13H2,1-2H3,(H,26,28)/t21-/m0/s1
InChIKeyYBVGYFIOYHRDMU-NRFANRHFSA-N
XLogP3.65
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-3-methyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-2-yl]furan-2-carboxamide
CID 41268134
3,5-dimethoxy-N-[(2S)-3-methyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-2-yl]benzamide
CID 41268130
N-[(2S,3R)-3-methyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pentan-2-yl]benzamide
CID 41268201
N-[(2R,3R)-3-methyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pentan-2-yl]benzamide
CID 41268205
4-chloro-N-[(2R)-3-methyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-2-yl]-3-nitrobenzamide
CID 41268166
methyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 23883966
2-fluoro-N-[3-methyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]benzamide
CID 78511668
3-methyl-N-[1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-2-yl]benzamide
CID 42931992
2-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-2-yl]benzamide
CID 41268322
1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl-(3,4,5-trifluorophenyl)methanone
CID 141122656
N-[1-[(3R)-3-aminopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 119410326
N-[1-[4-(4-acetylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 55340987

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(2S)-3-methyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-2-yl]benzamide?
The IUPAC name of 2-fluoro-N-[(2S)-3-methyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-2-yl]benzamide (CID 41268073) is 2-fluoro-N-[(2S)-3-methyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-2-yl]benzamide.
What is the SMILES notation for 2-fluoro-N-[(2S)-3-methyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-2-yl]benzamide?
The canonical SMILES for 2-fluoro-N-[(2S)-3-methyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-2-yl]benzamide is CC(C)[C@H](NC(=O)c1ccccc1F)C(=O)N1CCc2[nH]c3ccccc3c2C1.
What is the InChIKey of 2-fluoro-N-[(2S)-3-methyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-2-yl]benzamide?
The InChIKey is YBVGYFIOYHRDMU-NRFANRHFSA-N. The full InChI is InChI=1S/C23H24FN3O2/c1-14(2)21(26-22(28)16-8-3-5-9-18(16)24)23(29)27-12-11-20-17(13-27)15-7-4-6-10-19(15)25-20/h3-10,14,21,25H,11-13H2,1-2H3,(H,26,28)/t21-/m0/s1.
What are the key properties of 2-fluoro-N-[(2S)-3-methyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-2-yl]benzamide?
2-fluoro-N-[(2S)-3-methyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-2-yl]benzamide has a molecular weight of 393.46 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(2S)-3-methyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-2-yl]benzamide is sourced from PubChem (CID 41268073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).