4-fluoro-N-[(2R)-1-[2-(1H-indole-3-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide

C21H21FN4O3 — CID 39950270

IUPAC4-fluoro-N-[(2R)-1-[2-(1H-indole-3-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)[C@@H](NC(=O)c1ccc(F)cc1)C(=O)NNC(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C21H21FN4O3/c1-12(2)18(24-19(27)13-7-9-14(22)10-8-13)21(29)26-25-20(28)16-11-23-17-6-4-3-5-15(16)17/h3-12,18,23H,1-2H3,(H,24,27)(H,25,28)(H,26,29)/t18-/m1/s1
InChIKeyHPCAPJCQUIZKIK-GOSISDBHSA-N
MW396.42 g/mol
LogP2.52
Rot. Bonds5

About 4-fluoro-N-[(2R)-1-[2-(1H-indole-3-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide

4-fluoro-N-[(2R)-1-[2-(1H-indole-3-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 39950270) has the molecular formula C21H21FN4O3 and a molecular weight of 396.42 g/mol. Its IUPAC name is 4-fluoro-N-[(2R)-1-[2-(1H-indole-3-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[(2R)-1-[2-(1H-indole-3-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID39950270
Molecular FormulaC21H21FN4O3
Molecular Weight396.42 g/mol
Exact Mass396.16
IUPAC Name4-fluoro-N-[(2R)-1-[2-(1H-indole-3-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)[C@@H](NC(=O)c1ccc(F)cc1)C(=O)NNC(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C21H21FN4O3/c1-12(2)18(24-19(27)13-7-9-14(22)10-8-13)21(29)26-25-20(28)16-11-23-17-6-4-3-5-15(16)17/h3-12,18,23H,1-2H3,(H,24,27)(H,25,28)(H,26,29)/t18-/m1/s1
InChIKeyHPCAPJCQUIZKIK-GOSISDBHSA-N
XLogP2.52
TPSA103.09 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[(2S)-1-[2-(1H-indole-3-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 30146293
N-[1-[2-(1H-indole-3-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 78804961
4-fluoro-N-[3-methyl-1-oxo-1-[2-(4-oxo-3H-phthalazine-1-carbonyl)hydrazinyl]butan-2-yl]benzamide
CID 4799558
N-[1-[2-(benzylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 18228792
4-tert-butyl-N-[1-[2-(2-fluorobenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 5114378
methyl 4-[(1H-indole-3-carbonylamino)carbamoyl]benzoate
CID 30455774
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 9066538
N'-acetyl-1H-indole-3-carbohydrazide
CID 4271892
N-[1-(4-fluorophenyl)ethylideneamino]-1H-indole-3-carboxamide
CID 3109037
N-[1-[2-(4-fluorobenzoyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]benzamide
CID 78512632
4-fluoro-N-[(2S)-1-(2-hydroxyanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 24535614
4-fluoro-N-[(2R)-1-(4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 95264771

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(2R)-1-[2-(1H-indole-3-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-fluoro-N-[(2R)-1-[2-(1H-indole-3-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide (CID 39950270) is 4-fluoro-N-[(2R)-1-[2-(1H-indole-3-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[(2R)-1-[2-(1H-indole-3-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[(2R)-1-[2-(1H-indole-3-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide is CC(C)[C@@H](NC(=O)c1ccc(F)cc1)C(=O)NNC(=O)c1c[nH]c2ccccc12.
What is the InChIKey of 4-fluoro-N-[(2R)-1-[2-(1H-indole-3-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is HPCAPJCQUIZKIK-GOSISDBHSA-N. The full InChI is InChI=1S/C21H21FN4O3/c1-12(2)18(24-19(27)13-7-9-14(22)10-8-13)21(29)26-25-20(28)16-11-23-17-6-4-3-5-15(16)17/h3-12,18,23H,1-2H3,(H,24,27)(H,25,28)(H,26,29)/t18-/m1/s1.
What are the key properties of 4-fluoro-N-[(2R)-1-[2-(1H-indole-3-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?
4-fluoro-N-[(2R)-1-[2-(1H-indole-3-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 396.42 g/mol, XLogP of 2.52, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(2R)-1-[2-(1H-indole-3-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 39950270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).