(2R,3R)-1'-benzyl-2-ethenyl-3-hydroxyspiro[cyclopentane-1,3'-indole]-2'-one

C21H21NO2 — CID 154716244

IUPAC(2R,3R)-1'-benzyl-2-ethenyl-3-hydroxyspiro[cyclopentane-1,3'-indole]-2'-one
SMILESC=C[C@H]1[C@H](O)CCC12C(=O)N(Cc1ccccc1)c1ccccc12
InChIInChI=1S/C21H21NO2/c1-2-16-19(23)12-13-21(16)17-10-6-7-11-18(17)22(20(21)24)14-15-8-4-3-5-9-15/h2-11,16,19,23H,1,12-14H2/t16-,19+,21?/m0/s1
InChIKeyBPGCCLLLCJYSHI-FZWXSHBKSA-N
MW319.40 g/mol
LogP3.43
Rot. Bonds3

About (2R,3R)-1'-benzyl-2-ethenyl-3-hydroxyspiro[cyclopentane-1,3'-indole]-2'-one

(2R,3R)-1'-benzyl-2-ethenyl-3-hydroxyspiro[cyclopentane-1,3'-indole]-2'-one (PubChem CID 154716244) has the molecular formula C21H21NO2 and a molecular weight of 319.40 g/mol. Its IUPAC name is (2R,3R)-1'-benzyl-2-ethenyl-3-hydroxyspiro[cyclopentane-1,3'-indole]-2'-one.

Molecular Properties

Compound Name(2R,3R)-1'-benzyl-2-ethenyl-3-hydroxyspiro[cyclopentane-1,3'-indole]-2'-one
PubChem CID154716244
Molecular FormulaC21H21NO2
Molecular Weight319.40 g/mol
Exact Mass319.16
IUPAC Name(2R,3R)-1'-benzyl-2-ethenyl-3-hydroxyspiro[cyclopentane-1,3'-indole]-2'-one
SMILESC=C[C@H]1[C@H](O)CCC12C(=O)N(Cc1ccccc1)c1ccccc12
InChIInChI=1S/C21H21NO2/c1-2-16-19(23)12-13-21(16)17-10-6-7-11-18(17)22(20(21)24)14-15-8-4-3-5-9-15/h2-11,16,19,23H,1,12-14H2/t16-,19+,21?/m0/s1
InChIKeyBPGCCLLLCJYSHI-FZWXSHBKSA-N
XLogP3.43
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Spindomycin A
CID 118714680
2-Indolinone, 3-allyl-3-(2-hydroxypropyl)-1-phenyl-
CID 30334
2-Indolinone, 3,3-bis(2-hydroxypropyl)-1-phenyl-
CID 30335
3-tert-Butyl-3-(2-hydroxyethyl)-1-methyl-1,3-dihydro-2H-indol-2-one
CID 393195
3-(2-hydroxyethyl)-1-methyl-1,3-dihydro-2H-indol-2-one
CID 10750232
2-[(3S)-1-benzyl-3-(3-methylbut-2-enyl)-2-oxoindol-3-yl]acetic acid
CID 11792078
1,3-Dimethyl-3-(oxolan-2-ylmethyl)indol-2-one
CID 102199439
3-(2-Ethoxypropyl)-1-methyl-3-phenylindol-2-one
CID 102199441
6-Hydroxy-1'-methyl-spiro[cyclohexene-3,3'-indoline]-2'-one
CID 393184
3-Methyl-1-phenyl-3-(3,3,3-trifluoro-2-hydroxypropyl)indol-2-one
CID 156693694
(3R,4S)-3-(2-hydroxyethyl)-1'-methylspiro[cyclohexene-4,3'-indole]-2'-one
CID 11615836
(3S)-1,3-dibenzyl-3-(hydroxymethyl)indol-2-one
CID 46867566

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1'-benzyl-2-ethenyl-3-hydroxyspiro[cyclopentane-1,3'-indole]-2'-one?
The IUPAC name of (2R,3R)-1'-benzyl-2-ethenyl-3-hydroxyspiro[cyclopentane-1,3'-indole]-2'-one (CID 154716244) is (2R,3R)-1'-benzyl-2-ethenyl-3-hydroxyspiro[cyclopentane-1,3'-indole]-2'-one.
What is the SMILES notation for (2R,3R)-1'-benzyl-2-ethenyl-3-hydroxyspiro[cyclopentane-1,3'-indole]-2'-one?
The canonical SMILES for (2R,3R)-1'-benzyl-2-ethenyl-3-hydroxyspiro[cyclopentane-1,3'-indole]-2'-one is C=C[C@H]1[C@H](O)CCC12C(=O)N(Cc1ccccc1)c1ccccc12.
What is the InChIKey of (2R,3R)-1'-benzyl-2-ethenyl-3-hydroxyspiro[cyclopentane-1,3'-indole]-2'-one?
The InChIKey is BPGCCLLLCJYSHI-FZWXSHBKSA-N. The full InChI is InChI=1S/C21H21NO2/c1-2-16-19(23)12-13-21(16)17-10-6-7-11-18(17)22(20(21)24)14-15-8-4-3-5-9-15/h2-11,16,19,23H,1,12-14H2/t16-,19+,21?/m0/s1.
What are the key properties of (2R,3R)-1'-benzyl-2-ethenyl-3-hydroxyspiro[cyclopentane-1,3'-indole]-2'-one?
(2R,3R)-1'-benzyl-2-ethenyl-3-hydroxyspiro[cyclopentane-1,3'-indole]-2'-one has a molecular weight of 319.40 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1'-benzyl-2-ethenyl-3-hydroxyspiro[cyclopentane-1,3'-indole]-2'-one is sourced from PubChem (CID 154716244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).