[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate

C20H17ClFNO3 — CID 7880850

IUPAC[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
SMILESC[C@@H](OC(=O)/C=C/c1ccc(F)c(Cl)c1)C(=O)N1CCc2ccccc21
InChIInChI=1S/C20H17ClFNO3/c1-13(20(25)23-11-10-15-4-2-3-5-18(15)23)26-19(24)9-7-14-6-8-17(22)16(21)12-14/h2-9,12-13H,10-11H2,1H3/b9-7+/t13-/m1/s1
InChIKeyVQBHDEDQRHEOBZ-BUUCAEBMSA-N
MW373.81 g/mol
LogP4.01
Rot. Bonds4

About [(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate

[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate (PubChem CID 7880850) has the molecular formula C20H17ClFNO3 and a molecular weight of 373.81 g/mol. Its IUPAC name is [(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
PubChem CID7880850
Molecular FormulaC20H17ClFNO3
Molecular Weight373.81 g/mol
Exact Mass373.09
IUPAC Name[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
SMILESC[C@@H](OC(=O)/C=C/c1ccc(F)c(Cl)c1)C(=O)N1CCc2ccccc21
InChIInChI=1S/C20H17ClFNO3/c1-13(20(25)23-11-10-15-4-2-3-5-18(15)23)26-19(24)9-7-14-6-8-17(22)16(21)12-14/h2-9,12-13H,10-11H2,1H3/b9-7+/t13-/m1/s1
InChIKeyVQBHDEDQRHEOBZ-BUUCAEBMSA-N
XLogP4.01
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.81
LogP ≤ 54.01
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

[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 42975764
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7724588
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 7726593
[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 7795114
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2,5-dichlorobenzoate
CID 2661564
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-chlorobenzoate
CID 2078561
[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 7787960
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-amino-3,5-dichlorobenzoate
CID 7864788
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 7880754
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
CID 2661506
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2,4-difluorobenzoate
CID 4876669
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7229365

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate?
The IUPAC name of [(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate (CID 7880850) is [(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate?
The canonical SMILES for [(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate is C[C@@H](OC(=O)/C=C/c1ccc(F)c(Cl)c1)C(=O)N1CCc2ccccc21.
What is the InChIKey of [(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate?
The InChIKey is VQBHDEDQRHEOBZ-BUUCAEBMSA-N. The full InChI is InChI=1S/C20H17ClFNO3/c1-13(20(25)23-11-10-15-4-2-3-5-18(15)23)26-19(24)9-7-14-6-8-17(22)16(21)12-14/h2-9,12-13H,10-11H2,1H3/b9-7+/t13-/m1/s1.
What are the key properties of [(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate?
[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate has a molecular weight of 373.81 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 7880850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).