1-[(2R,3R)-2-[(2R)-but-3-en-2-yl]-3-hydroxy-2,3-dihydroindol-1-yl]ethanone

C14H17NO2 — CID 10513697

IUPAC1-[(2R,3R)-2-[(2R)-but-3-en-2-yl]-3-hydroxy-2,3-dihydroindol-1-yl]ethanone
SMILESC=C[C@@H](C)[C@@H]1[C@H](O)c2ccccc2N1C(C)=O
InChIInChI=1S/C14H17NO2/c1-4-9(2)13-14(17)11-7-5-6-8-12(11)15(13)10(3)16/h4-9,13-14,17H,1H2,2-3H3/t9-,13-,14-/m1/s1
InChIKeyHGVHTIOZRXWVML-OWYVNGRQSA-N
MW231.29 g/mol
LogP2.28
Rot. Bonds2

About 1-[(2R,3R)-2-[(2R)-but-3-en-2-yl]-3-hydroxy-2,3-dihydroindol-1-yl]ethanone

1-[(2R,3R)-2-[(2R)-but-3-en-2-yl]-3-hydroxy-2,3-dihydroindol-1-yl]ethanone (PubChem CID 10513697) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is 1-[(2R,3R)-2-[(2R)-but-3-en-2-yl]-3-hydroxy-2,3-dihydroindol-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,3R)-2-[(2R)-but-3-en-2-yl]-3-hydroxy-2,3-dihydroindol-1-yl]ethanone
PubChem CID10513697
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name1-[(2R,3R)-2-[(2R)-but-3-en-2-yl]-3-hydroxy-2,3-dihydroindol-1-yl]ethanone
SMILESC=C[C@@H](C)[C@@H]1[C@H](O)c2ccccc2N1C(C)=O
InChIInChI=1S/C14H17NO2/c1-4-9(2)13-14(17)11-7-5-6-8-12(11)15(13)10(3)16/h4-9,13-14,17H,1H2,2-3H3/t9-,13-,14-/m1/s1
InChIKeyHGVHTIOZRXWVML-OWYVNGRQSA-N
XLogP2.28
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R)-2-[(2R)-but-3-en-2-yl]-3-hydroxy-2,3-dihydroindol-1-yl]ethanone?
The IUPAC name of 1-[(2R,3R)-2-[(2R)-but-3-en-2-yl]-3-hydroxy-2,3-dihydroindol-1-yl]ethanone (CID 10513697) is 1-[(2R,3R)-2-[(2R)-but-3-en-2-yl]-3-hydroxy-2,3-dihydroindol-1-yl]ethanone.
What is the SMILES notation for 1-[(2R,3R)-2-[(2R)-but-3-en-2-yl]-3-hydroxy-2,3-dihydroindol-1-yl]ethanone?
The canonical SMILES for 1-[(2R,3R)-2-[(2R)-but-3-en-2-yl]-3-hydroxy-2,3-dihydroindol-1-yl]ethanone is C=C[C@@H](C)[C@@H]1[C@H](O)c2ccccc2N1C(C)=O.
What is the InChIKey of 1-[(2R,3R)-2-[(2R)-but-3-en-2-yl]-3-hydroxy-2,3-dihydroindol-1-yl]ethanone?
The InChIKey is HGVHTIOZRXWVML-OWYVNGRQSA-N. The full InChI is InChI=1S/C14H17NO2/c1-4-9(2)13-14(17)11-7-5-6-8-12(11)15(13)10(3)16/h4-9,13-14,17H,1H2,2-3H3/t9-,13-,14-/m1/s1.
What are the key properties of 1-[(2R,3R)-2-[(2R)-but-3-en-2-yl]-3-hydroxy-2,3-dihydroindol-1-yl]ethanone?
1-[(2R,3R)-2-[(2R)-but-3-en-2-yl]-3-hydroxy-2,3-dihydroindol-1-yl]ethanone has a molecular weight of 231.29 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R)-2-[(2R)-but-3-en-2-yl]-3-hydroxy-2,3-dihydroindol-1-yl]ethanone is sourced from PubChem (CID 10513697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).