(2S)-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydroindole-2-carboxylic acid

C18H15NO3 — CID 10108440

IUPAC(2S)-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydroindole-2-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2ccccc2N1C(=O)/C=C/c1ccccc1
InChIInChI=1S/C18H15NO3/c20-17(11-10-13-6-2-1-3-7-13)19-15-9-5-4-8-14(15)12-16(19)18(21)22/h1-11,16H,12H2,(H,21,22)/b11-10+/t16-/m0/s1
InChIKeyZNGCVOKKHULBMR-OFAQMXQXSA-N
MW293.32 g/mol
LogP2.74
Rot. Bonds3

About (2S)-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydroindole-2-carboxylic acid

(2S)-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydroindole-2-carboxylic acid (PubChem CID 10108440) has the molecular formula C18H15NO3 and a molecular weight of 293.32 g/mol. Its IUPAC name is (2S)-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydroindole-2-carboxylic acid
PubChem CID10108440
Molecular FormulaC18H15NO3
Molecular Weight293.32 g/mol
Exact Mass293.11
IUPAC Name(2S)-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydroindole-2-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2ccccc2N1C(=O)/C=C/c1ccccc1
InChIInChI=1S/C18H15NO3/c20-17(11-10-13-6-2-1-3-7-13)19-15-9-5-4-8-14(15)12-16(19)18(21)22/h1-11,16H,12H2,(H,21,22)/b11-10+/t16-/m0/s1
InChIKeyZNGCVOKKHULBMR-OFAQMXQXSA-N
XLogP2.74
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-acetyl-2,3-dihydroindole-2-carboxylic acid
CID 10058771
(2S)-1-(2-chloroacetyl)-2,3-dihydroindole-2-carboxylic acid
CID 70127349
N-methyl-1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-2,3-dihydroindole-2-carboxamide
CID 178187554
1-(3-aminopropanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 78967661
(2S)-5-oxo-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 777242
(2S)-1-(2-methylcyclopropanecarbonyl)-2,3-dihydroindole-2-carboxylic acid
CID 61143649
1-[3-[[3-(2-carboxy-2,3-dihydroindol-1-yl)-3-oxopropyl]disulfanyl]propanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 12764263
(E)-1-[(2R)-2-(1H-indol-3-yl)-2,3-dihydroindol-1-yl]-3-phenylprop-2-en-1-one
CID 92523760
(2S)-1-(2-methylprop-2-enoyl)-2,3-dihydroindole-2-carboxylic acid
CID 12764226
1-(2-methylprop-2-enoyl)-2,3-dihydroindole-2-carboxylic acid
CID 12764223
1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3,4-dihydro-2H-quinoline-2-carboxylic acid
CID 139747298
N-[4-[(E)-3-(2-methyl-2,3-dihydroindol-1-yl)-3-oxoprop-1-enyl]phenyl]acetamide
CID 46533623

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of (2S)-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydroindole-2-carboxylic acid (CID 10108440) is (2S)-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydroindole-2-carboxylic acid is O=C(O)[C@@H]1Cc2ccccc2N1C(=O)/C=C/c1ccccc1.
What is the InChIKey of (2S)-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is ZNGCVOKKHULBMR-OFAQMXQXSA-N. The full InChI is InChI=1S/C18H15NO3/c20-17(11-10-13-6-2-1-3-7-13)19-15-9-5-4-8-14(15)12-16(19)18(21)22/h1-11,16H,12H2,(H,21,22)/b11-10+/t16-/m0/s1.
What are the key properties of (2S)-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydroindole-2-carboxylic acid?
(2S)-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 293.32 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 10108440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).