(3aR,7aR)-3a-hydroxy-1-[(E)-3-phenylprop-2-enoyl]-2,3,7,7a-tetrahydroindol-6-one

C17H17NO3 — CID 54578472

IUPAC(3aR,7aR)-3a-hydroxy-1-[(E)-3-phenylprop-2-enoyl]-2,3,7,7a-tetrahydroindol-6-one
SMILESO=C1C=C[C@]2(O)CCN(C(=O)/C=C/c3ccccc3)[C@@H]2C1
InChIInChI=1S/C17H17NO3/c19-14-8-9-17(21)10-11-18(15(17)12-14)16(20)7-6-13-4-2-1-3-5-13/h1-9,15,21H,10-12H2/b7-6+/t15-,17+/m1/s1
InChIKeyGIDUMOBEKYKEKW-TYGQBZDHSA-N
MW283.33 g/mol
LogP1.56
Rot. Bonds2

About (3aR,7aR)-3a-hydroxy-1-[(E)-3-phenylprop-2-enoyl]-2,3,7,7a-tetrahydroindol-6-one

(3aR,7aR)-3a-hydroxy-1-[(E)-3-phenylprop-2-enoyl]-2,3,7,7a-tetrahydroindol-6-one (PubChem CID 54578472) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is (3aR,7aR)-3a-hydroxy-1-[(E)-3-phenylprop-2-enoyl]-2,3,7,7a-tetrahydroindol-6-one.

Molecular Properties

Compound Name(3aR,7aR)-3a-hydroxy-1-[(E)-3-phenylprop-2-enoyl]-2,3,7,7a-tetrahydroindol-6-one
PubChem CID54578472
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name(3aR,7aR)-3a-hydroxy-1-[(E)-3-phenylprop-2-enoyl]-2,3,7,7a-tetrahydroindol-6-one
SMILESO=C1C=C[C@]2(O)CCN(C(=O)/C=C/c3ccccc3)[C@@H]2C1
InChIInChI=1S/C17H17NO3/c19-14-8-9-17(21)10-11-18(15(17)12-14)16(20)7-6-13-4-2-1-3-5-13/h1-9,15,21H,10-12H2/b7-6+/t15-,17+/m1/s1
InChIKeyGIDUMOBEKYKEKW-TYGQBZDHSA-N
XLogP1.56
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,5R)-4-(3-phenylprop-2-enoyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 171150714
(1S,4R,8R)-9-[(E)-3-phenylprop-2-enoyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154819952
(6S,7S)-7-methyl-8-(3-phenylprop-2-enoyl)-2,8-diazaspiro[5.5]undecan-1-one
CID 171152086
(E)-1-(4-hydroxypiperidin-1-yl)-3-phenylprop-2-en-1-one
CID 43415922
(2R)-2-methyl-N-[(2R)-1-(3-phenylprop-2-enoyl)pyrrolidin-2-yl]butanamide
CID 162941607
4-phenyl-1-pyrrolidin-1-ylbut-3-ene-1,2-dione
CID 57310756
1-(2,2-dimethylaziridin-1-yl)-3-phenylprop-2-en-1-one
CID 85352934
(E)-1-[(2S)-2-(1,3-dioxolan-2-yl)piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 95270198
(E)-1-[2-(hydroxymethyl)azepan-1-yl]-3-phenylprop-2-en-1-one
CID 116635920
1-[(5R,9R)-9-hydroxy-1-azaspiro[4.4]nonan-1-yl]-3-phenylprop-2-en-1-one
CID 171148311
(E)-1-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 13430534
1-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-phenylprop-2-en-1-one
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Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-3a-hydroxy-1-[(E)-3-phenylprop-2-enoyl]-2,3,7,7a-tetrahydroindol-6-one?
The IUPAC name of (3aR,7aR)-3a-hydroxy-1-[(E)-3-phenylprop-2-enoyl]-2,3,7,7a-tetrahydroindol-6-one (CID 54578472) is (3aR,7aR)-3a-hydroxy-1-[(E)-3-phenylprop-2-enoyl]-2,3,7,7a-tetrahydroindol-6-one.
What is the SMILES notation for (3aR,7aR)-3a-hydroxy-1-[(E)-3-phenylprop-2-enoyl]-2,3,7,7a-tetrahydroindol-6-one?
The canonical SMILES for (3aR,7aR)-3a-hydroxy-1-[(E)-3-phenylprop-2-enoyl]-2,3,7,7a-tetrahydroindol-6-one is O=C1C=C[C@]2(O)CCN(C(=O)/C=C/c3ccccc3)[C@@H]2C1.
What is the InChIKey of (3aR,7aR)-3a-hydroxy-1-[(E)-3-phenylprop-2-enoyl]-2,3,7,7a-tetrahydroindol-6-one?
The InChIKey is GIDUMOBEKYKEKW-TYGQBZDHSA-N. The full InChI is InChI=1S/C17H17NO3/c19-14-8-9-17(21)10-11-18(15(17)12-14)16(20)7-6-13-4-2-1-3-5-13/h1-9,15,21H,10-12H2/b7-6+/t15-,17+/m1/s1.
What are the key properties of (3aR,7aR)-3a-hydroxy-1-[(E)-3-phenylprop-2-enoyl]-2,3,7,7a-tetrahydroindol-6-one?
(3aR,7aR)-3a-hydroxy-1-[(E)-3-phenylprop-2-enoyl]-2,3,7,7a-tetrahydroindol-6-one has a molecular weight of 283.33 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-3a-hydroxy-1-[(E)-3-phenylprop-2-enoyl]-2,3,7,7a-tetrahydroindol-6-one is sourced from PubChem (CID 54578472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).