(3R)-1-benzyl-3-hydroxy-5-methoxy-3-[(2R)-2-phenylbut-3-enyl]indol-2-one

C26H25NO3 — CID 134952514

IUPAC(3R)-1-benzyl-3-hydroxy-5-methoxy-3-[(2R)-2-phenylbut-3-enyl]indol-2-one
SMILESC=C[C@@H](C[C@]1(O)C(=O)N(Cc2ccccc2)c2ccc(OC)cc21)c1ccccc1
InChIInChI=1S/C26H25NO3/c1-3-20(21-12-8-5-9-13-21)17-26(29)23-16-22(30-2)14-15-24(23)27(25(26)28)18-19-10-6-4-7-11-19/h3-16,20,29H,1,17-18H2,2H3/t20-,26+/m0/s1
InChIKeyZUAQJJYRDRMNIJ-RXFWQSSRSA-N
MW399.49 g/mol
LogP4.79
Rot. Bonds7

About (3R)-1-benzyl-3-hydroxy-5-methoxy-3-[(2R)-2-phenylbut-3-enyl]indol-2-one

(3R)-1-benzyl-3-hydroxy-5-methoxy-3-[(2R)-2-phenylbut-3-enyl]indol-2-one (PubChem CID 134952514) has the molecular formula C26H25NO3 and a molecular weight of 399.49 g/mol. Its IUPAC name is (3R)-1-benzyl-3-hydroxy-5-methoxy-3-[(2R)-2-phenylbut-3-enyl]indol-2-one.

Molecular Properties

Compound Name(3R)-1-benzyl-3-hydroxy-5-methoxy-3-[(2R)-2-phenylbut-3-enyl]indol-2-one
PubChem CID134952514
Molecular FormulaC26H25NO3
Molecular Weight399.49 g/mol
Exact Mass399.18
IUPAC Name(3R)-1-benzyl-3-hydroxy-5-methoxy-3-[(2R)-2-phenylbut-3-enyl]indol-2-one
SMILESC=C[C@@H](C[C@]1(O)C(=O)N(Cc2ccccc2)c2ccc(OC)cc21)c1ccccc1
InChIInChI=1S/C26H25NO3/c1-3-20(21-12-8-5-9-13-21)17-26(29)23-16-22(30-2)14-15-24(23)27(25(26)28)18-19-10-6-4-7-11-19/h3-16,20,29H,1,17-18H2,2H3/t20-,26+/m0/s1
InChIKeyZUAQJJYRDRMNIJ-RXFWQSSRSA-N
XLogP4.79
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-acetyl-1,3-dibenzyl-5-methoxyindol-2-one
CID 11014506
(3R)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-3-prop-2-enylindol-2-one
CID 24862080
(3S)-1-benzyl-5-chloro-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 40874933
(3S)-1-benzyl-3-hydroxy-6-methoxy-3-phenacylindol-2-one
CID 72697841
1-benzyl-6-methoxy-3,3-dimethylindol-2-one
CID 1201570
2-[(3S)-1-benzyl-5-methoxy-3-(3-methylbut-2-enyl)-2-oxoindol-3-yl]acetic acid
CID 10643437
(3S)-1-benzyl-3-hydroxy-3-[(2R)-2-hydroxypropyl]indol-2-one
CID 9177438
1-benzyl-3-hydroxy-5-methyl-3-(2-methylprop-2-enyl)indol-2-one
CID 162398531
ethyl 2-benzyl-4-(1-benzyl-3-hydroxy-5-methoxy-2-oxoindol-3-yl)buta-2,3-dienoate
CID 102487576
1-benzyl-5-bromo-3-hydroxy-3-(hydroxymethyl)indol-2-one
CID 102334862
(1R,2R,3S)-2-benzoyl-1'-benzyl-5'-chloro-3-(4-methoxyphenyl)spiro[cyclopropane-1,3'-indole]-2'-one
CID 135027515
(3R)-3-chloro-1-[(4-methoxyphenyl)methyl]-3-prop-2-enylindol-2-one
CID 97033010

Frequently Asked Questions

What is the IUPAC name of (3R)-1-benzyl-3-hydroxy-5-methoxy-3-[(2R)-2-phenylbut-3-enyl]indol-2-one?
The IUPAC name of (3R)-1-benzyl-3-hydroxy-5-methoxy-3-[(2R)-2-phenylbut-3-enyl]indol-2-one (CID 134952514) is (3R)-1-benzyl-3-hydroxy-5-methoxy-3-[(2R)-2-phenylbut-3-enyl]indol-2-one.
What is the SMILES notation for (3R)-1-benzyl-3-hydroxy-5-methoxy-3-[(2R)-2-phenylbut-3-enyl]indol-2-one?
The canonical SMILES for (3R)-1-benzyl-3-hydroxy-5-methoxy-3-[(2R)-2-phenylbut-3-enyl]indol-2-one is C=C[C@@H](C[C@]1(O)C(=O)N(Cc2ccccc2)c2ccc(OC)cc21)c1ccccc1.
What is the InChIKey of (3R)-1-benzyl-3-hydroxy-5-methoxy-3-[(2R)-2-phenylbut-3-enyl]indol-2-one?
The InChIKey is ZUAQJJYRDRMNIJ-RXFWQSSRSA-N. The full InChI is InChI=1S/C26H25NO3/c1-3-20(21-12-8-5-9-13-21)17-26(29)23-16-22(30-2)14-15-24(23)27(25(26)28)18-19-10-6-4-7-11-19/h3-16,20,29H,1,17-18H2,2H3/t20-,26+/m0/s1.
What are the key properties of (3R)-1-benzyl-3-hydroxy-5-methoxy-3-[(2R)-2-phenylbut-3-enyl]indol-2-one?
(3R)-1-benzyl-3-hydroxy-5-methoxy-3-[(2R)-2-phenylbut-3-enyl]indol-2-one has a molecular weight of 399.49 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-benzyl-3-hydroxy-5-methoxy-3-[(2R)-2-phenylbut-3-enyl]indol-2-one is sourced from PubChem (CID 134952514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).