(3S,5R,6R)-1'-benzyl-5,6-dihydroxyspiro[cyclohexene-3,3'-indole]-2'-one;hydrate

C20H21NO4 — CID 139089894

IUPAC(3S,5R,6R)-1'-benzyl-5,6-dihydroxyspiro[cyclohexene-3,3'-indole]-2'-one;hydrate
SMILESO.O=C1N(Cc2ccccc2)c2ccccc2[C@]12C=C[C@@H](O)[C@H](O)C2
InChIInChI=1S/C20H19NO3.H2O/c22-17-10-11-20(12-18(17)23)15-8-4-5-9-16(15)21(19(20)24)13-14-6-2-1-3-7-14;/h1-11,17-18,22-23H,12-13H2;1H2/t17-,18-,20-;/m1./s1
InChIKeyRPARIPOVPFOCDD-YPXVDWTCSA-N
MW339.39 g/mol
LogP1.33
Rot. Bonds2

About (3S,5R,6R)-1'-benzyl-5,6-dihydroxyspiro[cyclohexene-3,3'-indole]-2'-one;hydrate

(3S,5R,6R)-1'-benzyl-5,6-dihydroxyspiro[cyclohexene-3,3'-indole]-2'-one;hydrate (PubChem CID 139089894) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is (3S,5R,6R)-1'-benzyl-5,6-dihydroxyspiro[cyclohexene-3,3'-indole]-2'-one;hydrate.

Molecular Properties

Compound Name(3S,5R,6R)-1'-benzyl-5,6-dihydroxyspiro[cyclohexene-3,3'-indole]-2'-one;hydrate
PubChem CID139089894
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name(3S,5R,6R)-1'-benzyl-5,6-dihydroxyspiro[cyclohexene-3,3'-indole]-2'-one;hydrate
SMILESO.O=C1N(Cc2ccccc2)c2ccccc2[C@]12C=C[C@@H](O)[C@H](O)C2
InChIInChI=1S/C20H19NO3.H2O/c22-17-10-11-20(12-18(17)23)15-8-4-5-9-16(15)21(19(20)24)13-14-6-2-1-3-7-14;/h1-11,17-18,22-23H,12-13H2;1H2/t17-,18-,20-;/m1./s1
InChIKeyRPARIPOVPFOCDD-YPXVDWTCSA-N
XLogP1.33
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,5R,6R)-1'-benzyl-5,6-dihydroxyspiro[cyclohexene-3,3'-indole]-2'-one;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
(3R)-3-[(1S,2S,3S)-2,3-dihydroxy-1,3-diphenylpropyl]-3-fluoro-1-phenylindol-2-one
CID 134958641
3-(2-Ethoxypropyl)-1-methyl-3-phenylindol-2-one
CID 102199441
2-[(3R)-1,3-dibenzyl-2-oxoindol-3-yl]acetic acid
CID 175312163
6-Hydroxy-1'-methyl-spiro[cyclohexene-3,3'-indoline]-2'-one
CID 393184
1'-[(4-fluorophenyl)methyl]-5,6-dihydroxyspiro[5,6-dihydro-2H-1-benzofuran-3,3'-indole]-2'-one
CID 68096126
1-[(2S)-2,3-dihydroxy-1-phenylpropyl]-4-fluoro-3,3-dimethylindol-2-one
CID 68903023
1-(2,3-Dihydroxy-1-phenylpropyl)-6-fluoro-3,3-dimethylindol-2-one
CID 68903577
1-[(2S)-2,3-dihydroxy-1-phenylpropyl]-6-fluoro-3,3-dimethylindol-2-one
CID 68903578
1'-[(1S,2S)-2,3-dihydroxy-1-phenylpropyl]-7'-fluorospiro[cyclohexane-1,3'-indole]-2'-one
CID 68903640

Frequently Asked Questions

What is the IUPAC name of (3S,5R,6R)-1'-benzyl-5,6-dihydroxyspiro[cyclohexene-3,3'-indole]-2'-one;hydrate?
The IUPAC name of (3S,5R,6R)-1'-benzyl-5,6-dihydroxyspiro[cyclohexene-3,3'-indole]-2'-one;hydrate (CID 139089894) is (3S,5R,6R)-1'-benzyl-5,6-dihydroxyspiro[cyclohexene-3,3'-indole]-2'-one;hydrate.
What is the SMILES notation for (3S,5R,6R)-1'-benzyl-5,6-dihydroxyspiro[cyclohexene-3,3'-indole]-2'-one;hydrate?
The canonical SMILES for (3S,5R,6R)-1'-benzyl-5,6-dihydroxyspiro[cyclohexene-3,3'-indole]-2'-one;hydrate is O.O=C1N(Cc2ccccc2)c2ccccc2[C@]12C=C[C@@H](O)[C@H](O)C2.
What is the InChIKey of (3S,5R,6R)-1'-benzyl-5,6-dihydroxyspiro[cyclohexene-3,3'-indole]-2'-one;hydrate?
The InChIKey is RPARIPOVPFOCDD-YPXVDWTCSA-N. The full InChI is InChI=1S/C20H19NO3.H2O/c22-17-10-11-20(12-18(17)23)15-8-4-5-9-16(15)21(19(20)24)13-14-6-2-1-3-7-14;/h1-11,17-18,22-23H,12-13H2;1H2/t17-,18-,20-;/m1./s1.
What are the key properties of (3S,5R,6R)-1'-benzyl-5,6-dihydroxyspiro[cyclohexene-3,3'-indole]-2'-one;hydrate?
(3S,5R,6R)-1'-benzyl-5,6-dihydroxyspiro[cyclohexene-3,3'-indole]-2'-one;hydrate has a molecular weight of 339.39 g/mol, XLogP of 1.33, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,6R)-1'-benzyl-5,6-dihydroxyspiro[cyclohexene-3,3'-indole]-2'-one;hydrate is sourced from PubChem (CID 139089894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).