[(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate

C22H23NO3 — CID 7882807

IUPAC[(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
SMILESCc1cccc(/C=C/C(=O)O[C@@H](C)C(=O)N2c3ccccc3C[C@@H]2C)c1
InChIInChI=1S/C22H23NO3/c1-15-7-6-8-18(13-15)11-12-21(24)26-17(3)22(25)23-16(2)14-19-9-4-5-10-20(19)23/h4-13,16-17H,14H2,1-3H3/b12-11+/t16-,17-/m0/s1
InChIKeyNPPPVSYAGLMEQD-YFXCHKOLSA-N
MW349.43 g/mol
LogP3.92
Rot. Bonds4

About [(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate

[(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate (PubChem CID 7882807) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
PubChem CID7882807
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Name[(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
SMILESCc1cccc(/C=C/C(=O)O[C@@H](C)C(=O)N2c3ccccc3C[C@@H]2C)c1
InChIInChI=1S/C22H23NO3/c1-15-7-6-8-18(13-15)11-12-21(24)26-17(3)22(25)23-16(2)14-19-9-4-5-10-20(19)23/h4-13,16-17H,14H2,1-3H3/b12-11+/t16-,17-/m0/s1
InChIKeyNPPPVSYAGLMEQD-YFXCHKOLSA-N
XLogP3.92
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7882804
[(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
CID 7852992
[(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665203
[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 8663484
[(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 7795058
[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852595
[(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7970450
[(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8661176
[(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2,4-dimethylbenzoate
CID 7373194
[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-methylbenzoate
CID 11919735
[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate
CID 8860688
[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-chlorobenzoate
CID 7477010

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate?
The IUPAC name of [(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate (CID 7882807) is [(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate?
The canonical SMILES for [(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate is Cc1cccc(/C=C/C(=O)O[C@@H](C)C(=O)N2c3ccccc3C[C@@H]2C)c1.
What is the InChIKey of [(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate?
The InChIKey is NPPPVSYAGLMEQD-YFXCHKOLSA-N. The full InChI is InChI=1S/C22H23NO3/c1-15-7-6-8-18(13-15)11-12-21(24)26-17(3)22(25)23-16(2)14-19-9-4-5-10-20(19)23/h4-13,16-17H,14H2,1-3H3/b12-11+/t16-,17-/m0/s1.
What are the key properties of [(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate?
[(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate has a molecular weight of 349.43 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate is sourced from PubChem (CID 7882807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).