[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate

C18H17NO3S — CID 8567321

IUPAC[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
SMILESC[C@@H]1Cc2ccccc2N1C(=O)COC(=O)/C=C/c1ccsc1
InChIInChI=1S/C18H17NO3S/c1-13-10-15-4-2-3-5-16(15)19(13)17(20)11-22-18(21)7-6-14-8-9-23-12-14/h2-9,12-13H,10-11H2,1H3/b7-6+/t13-/m1/s1
InChIKeyOXEAPPVARITYGN-KTRBRXNASA-N
MW327.41 g/mol
LogP3.28
Rot. Bonds4

About [2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate

[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate (PubChem CID 8567321) has the molecular formula C18H17NO3S and a molecular weight of 327.41 g/mol. Its IUPAC name is [2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate.

Molecular Properties

Compound Name[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
PubChem CID8567321
Molecular FormulaC18H17NO3S
Molecular Weight327.41 g/mol
Exact Mass327.09
IUPAC Name[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
SMILESC[C@@H]1Cc2ccccc2N1C(=O)COC(=O)/C=C/c1ccsc1
InChIInChI=1S/C18H17NO3S/c1-13-10-15-4-2-3-5-16(15)19(13)17(20)11-22-18(21)7-6-14-8-9-23-12-14/h2-9,12-13H,10-11H2,1H3/b7-6+/t13-/m1/s1
InChIKeyOXEAPPVARITYGN-KTRBRXNASA-N
XLogP3.28
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7868061
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 6213371
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate
CID 8760930
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 7874094
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] acetate
CID 9390506
[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7550289
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (E)-3-[4-[(4-sulfamoylphenyl)sulfamoyl]phenyl]prop-2-enoate
CID 2385382
3-amino-3-methyl-1-(2-methyl-2,3-dihydroindol-1-yl)butan-1-one
CID 64685929
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-hydroxybenzoate
CID 7485166
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 4650270
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-benzoylbenzoate
CID 18078937
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] pyridine-4-carboxylate
CID 7889736

Frequently Asked Questions

What is the IUPAC name of [2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate?
The IUPAC name of [2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate (CID 8567321) is [2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate.
What is the SMILES notation for [2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate?
The canonical SMILES for [2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate is C[C@@H]1Cc2ccccc2N1C(=O)COC(=O)/C=C/c1ccsc1.
What is the InChIKey of [2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate?
The InChIKey is OXEAPPVARITYGN-KTRBRXNASA-N. The full InChI is InChI=1S/C18H17NO3S/c1-13-10-15-4-2-3-5-16(15)19(13)17(20)11-22-18(21)7-6-14-8-9-23-12-14/h2-9,12-13H,10-11H2,1H3/b7-6+/t13-/m1/s1.
What are the key properties of [2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate?
[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate has a molecular weight of 327.41 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate is sourced from PubChem (CID 8567321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).