methyl (2S,3S)-1-acetyl-2-phenyl-2,3-dihydroindole-3-carboxylate

C18H17NO3 — CID 11652283

IUPACmethyl (2S,3S)-1-acetyl-2-phenyl-2,3-dihydroindole-3-carboxylate
SMILESCOC(=O)[C@H]1c2ccccc2N(C(C)=O)[C@@H]1c1ccccc1
InChIInChI=1S/C18H17NO3/c1-12(20)19-15-11-7-6-10-14(15)16(18(21)22-2)17(19)13-8-4-3-5-9-13/h3-11,16-17H,1-2H3/t16-,17+/m0/s1
InChIKeyFGVVGIZUKIDIEC-DLBZAZTESA-N
MW295.34 g/mol
LogP3.05
Rot. Bonds2

About methyl (2S,3S)-1-acetyl-2-phenyl-2,3-dihydroindole-3-carboxylate

methyl (2S,3S)-1-acetyl-2-phenyl-2,3-dihydroindole-3-carboxylate (PubChem CID 11652283) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is methyl (2S,3S)-1-acetyl-2-phenyl-2,3-dihydroindole-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-1-acetyl-2-phenyl-2,3-dihydroindole-3-carboxylate
PubChem CID11652283
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Namemethyl (2S,3S)-1-acetyl-2-phenyl-2,3-dihydroindole-3-carboxylate
SMILESCOC(=O)[C@H]1c2ccccc2N(C(C)=O)[C@@H]1c1ccccc1
InChIInChI=1S/C18H17NO3/c1-12(20)19-15-11-7-6-10-14(15)16(18(21)22-2)17(19)13-8-4-3-5-9-13/h3-11,16-17H,1-2H3/t16-,17+/m0/s1
InChIKeyFGVVGIZUKIDIEC-DLBZAZTESA-N
XLogP3.05
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-acetyl-4-methylidene-6-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 3585513
methyl (2R,3S)-1-acetyl-3-hydroxy-2,3-dihydroindole-2-carboxylate
CID 95562403
methyl 1-acetyl-6-(2-methoxyphenyl)-4-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 4746023
1-[(2S,3R)-3-[(2R,3S)-1-acetyl-2-(3,4-dimethoxyphenyl)-2,3-dihydroindol-3-yl]-2-(3,4-dimethoxyphenyl)-2,3-dihydroindol-1-yl]ethanone
CID 101366783
methyl (2S,3S)-1-methyl-3-phenylaziridine-2-carboxylate
CID 101194105
dimethyl (2R,3S,4S,5R)-1-methyl-2,5-diphenylpyrrolidine-3,4-dicarboxylate
CID 13169497
methyl (3R,4S)-2-methyl-3-phenylspiro[1,2-oxazolidine-5,10'-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene]-4-carboxylate
CID 135026593
(3-methoxycarbonyl-4-phenyl-1-propan-2-ylazetidin-2-ylidene)tungsten
CID 177462596
methyl (3R,4S)-1-benzyl-2-oxo-4-phenylazetidine-3-carboxylate
CID 10469773
methyl (4S,5S)-3-cyclopentyl-2-oxo-4-phenyl-4,5-dihydro-1H-3-benzazepine-5-carboxylate
CID 135036503
1-[(2S,3S)-2,3-dimethyl-2,3-dihydroindol-1-yl]ethanone
CID 101425318
methyl (1R,2R)-2-phenyl-2,3-dihydro-1H-indene-1-carboxylate
CID 101211176

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-1-acetyl-2-phenyl-2,3-dihydroindole-3-carboxylate?
The IUPAC name of methyl (2S,3S)-1-acetyl-2-phenyl-2,3-dihydroindole-3-carboxylate (CID 11652283) is methyl (2S,3S)-1-acetyl-2-phenyl-2,3-dihydroindole-3-carboxylate.
What is the SMILES notation for methyl (2S,3S)-1-acetyl-2-phenyl-2,3-dihydroindole-3-carboxylate?
The canonical SMILES for methyl (2S,3S)-1-acetyl-2-phenyl-2,3-dihydroindole-3-carboxylate is COC(=O)[C@H]1c2ccccc2N(C(C)=O)[C@@H]1c1ccccc1.
What is the InChIKey of methyl (2S,3S)-1-acetyl-2-phenyl-2,3-dihydroindole-3-carboxylate?
The InChIKey is FGVVGIZUKIDIEC-DLBZAZTESA-N. The full InChI is InChI=1S/C18H17NO3/c1-12(20)19-15-11-7-6-10-14(15)16(18(21)22-2)17(19)13-8-4-3-5-9-13/h3-11,16-17H,1-2H3/t16-,17+/m0/s1.
What are the key properties of methyl (2S,3S)-1-acetyl-2-phenyl-2,3-dihydroindole-3-carboxylate?
methyl (2S,3S)-1-acetyl-2-phenyl-2,3-dihydroindole-3-carboxylate has a molecular weight of 295.34 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-1-acetyl-2-phenyl-2,3-dihydroindole-3-carboxylate is sourced from PubChem (CID 11652283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).