[(2S)-butan-2-yl] (6S)-6-(4-fluorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate

C20H22FNO3 — CID 714930

IUPAC[(2S)-butan-2-yl] (6S)-6-(4-fluorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCC[C@H](C)OC(=O)c1[nH]c2c(c1C)C(=O)C[C@@H](c1ccc(F)cc1)C2
InChIInChI=1S/C20H22FNO3/c1-4-11(2)25-20(24)19-12(3)18-16(22-19)9-14(10-17(18)23)13-5-7-15(21)8-6-13/h5-8,11,14,22H,4,9-10H2,1-3H3/t11-,14-/m0/s1
InChIKeyUVRJQTZXCTVUQI-FZMZJTMJSA-N
MW343.40 g/mol
LogP4.33
Rot. Bonds4

About [(2S)-butan-2-yl] (6S)-6-(4-fluorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate

[(2S)-butan-2-yl] (6S)-6-(4-fluorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate (PubChem CID 714930) has the molecular formula C20H22FNO3 and a molecular weight of 343.40 g/mol. Its IUPAC name is [(2S)-butan-2-yl] (6S)-6-(4-fluorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate.

Molecular Properties

Compound Name[(2S)-butan-2-yl] (6S)-6-(4-fluorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
PubChem CID714930
Molecular FormulaC20H22FNO3
Molecular Weight343.40 g/mol
Exact Mass343.16
IUPAC Name[(2S)-butan-2-yl] (6S)-6-(4-fluorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCC[C@H](C)OC(=O)c1[nH]c2c(c1C)C(=O)C[C@@H](c1ccc(F)cc1)C2
InChIInChI=1S/C20H22FNO3/c1-4-11(2)25-20(24)19-12(3)18-16(22-19)9-14(10-17(18)23)13-5-7-15(21)8-6-13/h5-8,11,14,22H,4,9-10H2,1-3H3/t11-,14-/m0/s1
InChIKeyUVRJQTZXCTVUQI-FZMZJTMJSA-N
XLogP4.33
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(2S)-butan-2-yl] (6S)-6-(4-fluorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate with MolForge

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Related Compounds

butan-2-yl 6-(4-ethylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 17285513
[(2R)-butan-2-yl] (6R)-3-methyl-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate
CID 866800
cycloheptyl (6R)-6-(4-fluorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 1267589
methyl 3-methyl-6-(4-methylphenyl)-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 3241795
methyl (6R)-6-(4-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 713643
methyl (6S)-6-(4-tert-butylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 866812
2-ethoxyethyl 6-(4-ethylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 17285537
butyl 6-(4-methoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 17380018
benzyl (6R)-6-(4-ethylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 40645015
heptyl 6-(4-ethylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 17285510
benzyl (6R)-6-(4-ethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 40645017
cyclopentyl (6R)-3-methyl-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate
CID 866803

Frequently Asked Questions

What is the IUPAC name of [(2S)-butan-2-yl] (6S)-6-(4-fluorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
The IUPAC name of [(2S)-butan-2-yl] (6S)-6-(4-fluorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate (CID 714930) is [(2S)-butan-2-yl] (6S)-6-(4-fluorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate.
What is the SMILES notation for [(2S)-butan-2-yl] (6S)-6-(4-fluorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
The canonical SMILES for [(2S)-butan-2-yl] (6S)-6-(4-fluorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate is CC[C@H](C)OC(=O)c1[nH]c2c(c1C)C(=O)C[C@@H](c1ccc(F)cc1)C2.
What is the InChIKey of [(2S)-butan-2-yl] (6S)-6-(4-fluorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
The InChIKey is UVRJQTZXCTVUQI-FZMZJTMJSA-N. The full InChI is InChI=1S/C20H22FNO3/c1-4-11(2)25-20(24)19-12(3)18-16(22-19)9-14(10-17(18)23)13-5-7-15(21)8-6-13/h5-8,11,14,22H,4,9-10H2,1-3H3/t11-,14-/m0/s1.
What are the key properties of [(2S)-butan-2-yl] (6S)-6-(4-fluorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
[(2S)-butan-2-yl] (6S)-6-(4-fluorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate has a molecular weight of 343.40 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-butan-2-yl] (6S)-6-(4-fluorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate is sourced from PubChem (CID 714930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).