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

C20H23NO3 — CID 866800

IUPAC[(2R)-butan-2-yl] (6R)-3-methyl-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCC[C@@H](C)OC(=O)c1[nH]c2c(c1C)C(=O)C[C@H](c1ccccc1)C2
InChIInChI=1S/C20H23NO3/c1-4-12(2)24-20(23)19-13(3)18-16(21-19)10-15(11-17(18)22)14-8-6-5-7-9-14/h5-9,12,15,21H,4,10-11H2,1-3H3/t12-,15-/m1/s1
InChIKeyBSUNLLCMKZGFRQ-IUODEOHRSA-N
MW325.41 g/mol
LogP4.19
Rot. Bonds4

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

[(2R)-butan-2-yl] (6R)-3-methyl-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate (PubChem CID 866800) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is [(2R)-butan-2-yl] (6R)-3-methyl-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate.

Molecular Properties

Compound Name[(2R)-butan-2-yl] (6R)-3-methyl-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate
PubChem CID866800
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name[(2R)-butan-2-yl] (6R)-3-methyl-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCC[C@@H](C)OC(=O)c1[nH]c2c(c1C)C(=O)C[C@H](c1ccccc1)C2
InChIInChI=1S/C20H23NO3/c1-4-12(2)24-20(23)19-13(3)18-16(21-19)10-15(11-17(18)22)14-8-6-5-7-9-14/h5-9,12,15,21H,4,10-11H2,1-3H3/t12-,15-/m1/s1
InChIKeyBSUNLLCMKZGFRQ-IUODEOHRSA-N
XLogP4.19
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Launch Full Analysis

Related Compounds

butan-2-yl 6-(4-ethylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 17285513
[(2S)-butan-2-yl] (6S)-6-(4-fluorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 714930
cyclopentyl (6R)-3-methyl-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate
CID 866803
benzyl (6R)-6-(4-ethylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 40645015
benzyl (6R)-6-(4-ethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 40645017
benzyl 6-(4-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 15989911
benzyl (6S)-6-(4-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 40645007
methyl 3-methyl-6-(4-methylphenyl)-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 3241795
ethyl (6R)-6-(3-methoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 866785
2-phenoxyethyl (6S)-6-(4-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 41123447
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

Frequently Asked Questions

What is the IUPAC name of [(2R)-butan-2-yl] (6R)-3-methyl-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate?
The IUPAC name of [(2R)-butan-2-yl] (6R)-3-methyl-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate (CID 866800) is [(2R)-butan-2-yl] (6R)-3-methyl-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate.
What is the SMILES notation for [(2R)-butan-2-yl] (6R)-3-methyl-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate?
The canonical SMILES for [(2R)-butan-2-yl] (6R)-3-methyl-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate is CC[C@@H](C)OC(=O)c1[nH]c2c(c1C)C(=O)C[C@H](c1ccccc1)C2.
What is the InChIKey of [(2R)-butan-2-yl] (6R)-3-methyl-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate?
The InChIKey is BSUNLLCMKZGFRQ-IUODEOHRSA-N. The full InChI is InChI=1S/C20H23NO3/c1-4-12(2)24-20(23)19-13(3)18-16(21-19)10-15(11-17(18)22)14-8-6-5-7-9-14/h5-9,12,15,21H,4,10-11H2,1-3H3/t12-,15-/m1/s1.
What are the key properties of [(2R)-butan-2-yl] (6R)-3-methyl-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate?
[(2R)-butan-2-yl] (6R)-3-methyl-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate has a molecular weight of 325.41 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-butan-2-yl] (6R)-3-methyl-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate is sourced from PubChem (CID 866800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).