(3R,4S)-3-(2-hydroxyethyl)-1'-methylspiro[cyclohexene-4,3'-indole]-2'-one

C16H19NO2 — CID 11615836

IUPAC(3R,4S)-3-(2-hydroxyethyl)-1'-methylspiro[cyclohexene-4,3'-indole]-2'-one
SMILESCN1C(=O)[C@]2(CCC=C[C@H]2CCO)c2ccccc21
InChIInChI=1S/C16H19NO2/c1-17-14-8-3-2-7-13(14)16(15(17)19)10-5-4-6-12(16)9-11-18/h2-4,6-8,12,18H,5,9-11H2,1H3/t12-,16-/m0/s1
InChIKeyYWCSBEWLJKBGNY-LRDDRELGSA-N
MW257.33 g/mol
LogP2.25
Rot. Bonds2

About (3R,4S)-3-(2-hydroxyethyl)-1'-methylspiro[cyclohexene-4,3'-indole]-2'-one

(3R,4S)-3-(2-hydroxyethyl)-1'-methylspiro[cyclohexene-4,3'-indole]-2'-one (PubChem CID 11615836) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is (3R,4S)-3-(2-hydroxyethyl)-1'-methylspiro[cyclohexene-4,3'-indole]-2'-one.

Molecular Properties

Compound Name(3R,4S)-3-(2-hydroxyethyl)-1'-methylspiro[cyclohexene-4,3'-indole]-2'-one
PubChem CID11615836
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name(3R,4S)-3-(2-hydroxyethyl)-1'-methylspiro[cyclohexene-4,3'-indole]-2'-one
SMILESCN1C(=O)[C@]2(CCC=C[C@H]2CCO)c2ccccc21
InChIInChI=1S/C16H19NO2/c1-17-14-8-3-2-7-13(14)16(15(17)19)10-5-4-6-12(16)9-11-18/h2-4,6-8,12,18H,5,9-11H2,1H3/t12-,16-/m0/s1
InChIKeyYWCSBEWLJKBGNY-LRDDRELGSA-N
XLogP2.25
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.25
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 (3R,4S)-3-(2-hydroxyethyl)-1'-methylspiro[cyclohexene-4,3'-indole]-2'-one?
The IUPAC name of (3R,4S)-3-(2-hydroxyethyl)-1'-methylspiro[cyclohexene-4,3'-indole]-2'-one (CID 11615836) is (3R,4S)-3-(2-hydroxyethyl)-1'-methylspiro[cyclohexene-4,3'-indole]-2'-one.
What is the SMILES notation for (3R,4S)-3-(2-hydroxyethyl)-1'-methylspiro[cyclohexene-4,3'-indole]-2'-one?
The canonical SMILES for (3R,4S)-3-(2-hydroxyethyl)-1'-methylspiro[cyclohexene-4,3'-indole]-2'-one is CN1C(=O)[C@]2(CCC=C[C@H]2CCO)c2ccccc21.
What is the InChIKey of (3R,4S)-3-(2-hydroxyethyl)-1'-methylspiro[cyclohexene-4,3'-indole]-2'-one?
The InChIKey is YWCSBEWLJKBGNY-LRDDRELGSA-N. The full InChI is InChI=1S/C16H19NO2/c1-17-14-8-3-2-7-13(14)16(15(17)19)10-5-4-6-12(16)9-11-18/h2-4,6-8,12,18H,5,9-11H2,1H3/t12-,16-/m0/s1.
What are the key properties of (3R,4S)-3-(2-hydroxyethyl)-1'-methylspiro[cyclohexene-4,3'-indole]-2'-one?
(3R,4S)-3-(2-hydroxyethyl)-1'-methylspiro[cyclohexene-4,3'-indole]-2'-one has a molecular weight of 257.33 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-(2-hydroxyethyl)-1'-methylspiro[cyclohexene-4,3'-indole]-2'-one is sourced from PubChem (CID 11615836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).