[(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate

C21H21NO3 — CID 7852992

IUPAC[(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
SMILESC[C@@H]1Cc2ccccc2N1C(=O)[C@@H](C)OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C21H21NO3/c1-15-14-18-10-6-7-11-19(18)22(15)21(24)16(2)25-20(23)13-12-17-8-4-3-5-9-17/h3-13,15-16H,14H2,1-2H3/b13-12+/t15-,16-/m1/s1
InChIKeyROHWPRGRKDEVTK-ZTMCPOQVSA-N
MW335.40 g/mol
LogP3.61
Rot. Bonds4

About [(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate

[(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate (PubChem CID 7852992) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is [(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
PubChem CID7852992
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name[(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
SMILESC[C@@H]1Cc2ccccc2N1C(=O)[C@@H](C)OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C21H21NO3/c1-15-14-18-10-6-7-11-19(18)22(15)21(24)16(2)25-20(23)13-12-17-8-4-3-5-9-17/h3-13,15-16H,14H2,1-2H3/b13-12+/t15-,16-/m1/s1
InChIKeyROHWPRGRKDEVTK-ZTMCPOQVSA-N
XLogP3.61
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.61
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

[(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7882807
[(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7882804
[(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-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665203
[(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
[(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7970450
[(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-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8661176
[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-phenylacetate
CID 7874744
[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-chlorobenzoate
CID 7477010
[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-phenoxyacetate
CID 7980296
[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-methylbenzoate
CID 11919735

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate (CID 7852992) is [(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate is C[C@@H]1Cc2ccccc2N1C(=O)[C@@H](C)OC(=O)/C=C/c1ccccc1.
What is the InChIKey of [(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate?
The InChIKey is ROHWPRGRKDEVTK-ZTMCPOQVSA-N. The full InChI is InChI=1S/C21H21NO3/c1-15-14-18-10-6-7-11-19(18)22(15)21(24)16(2)25-20(23)13-12-17-8-4-3-5-9-17/h3-13,15-16H,14H2,1-2H3/b13-12+/t15-,16-/m1/s1.
What are the key properties of [(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate?
[(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate has a molecular weight of 335.40 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 7852992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).