(3R)-3-[(E)-5-(4-methoxyphenyl)-5-oxopent-2-enyl]-3-(naphthalen-2-ylmethyl)-1H-indol-2-one

C31H27NO3 — CID 122375786

IUPAC(3R)-3-[(E)-5-(4-methoxyphenyl)-5-oxopent-2-enyl]-3-(naphthalen-2-ylmethyl)-1H-indol-2-one
SMILESCOc1ccc(C(=O)C/C=C/C[C@]2(Cc3ccc4ccccc4c3)C(=O)Nc3ccccc32)cc1
InChIInChI=1S/C31H27NO3/c1-35-26-17-15-24(16-18-26)29(33)12-6-7-19-31(27-10-4-5-11-28(27)32-30(31)34)21-22-13-14-23-8-2-3-9-25(23)20-22/h2-11,13-18,20H,12,19,21H2,1H3,(H,32,34)/b7-6+/t31-/m1/s1
InChIKeyWQQJYQBLAXIUQO-FLGLVYIJSA-N
MW461.56 g/mol
LogP6.50
Rot. Bonds8

About (3R)-3-[(E)-5-(4-methoxyphenyl)-5-oxopent-2-enyl]-3-(naphthalen-2-ylmethyl)-1H-indol-2-one

(3R)-3-[(E)-5-(4-methoxyphenyl)-5-oxopent-2-enyl]-3-(naphthalen-2-ylmethyl)-1H-indol-2-one (PubChem CID 122375786) has the molecular formula C31H27NO3 and a molecular weight of 461.56 g/mol. Its IUPAC name is (3R)-3-[(E)-5-(4-methoxyphenyl)-5-oxopent-2-enyl]-3-(naphthalen-2-ylmethyl)-1H-indol-2-one.

Molecular Properties

Compound Name(3R)-3-[(E)-5-(4-methoxyphenyl)-5-oxopent-2-enyl]-3-(naphthalen-2-ylmethyl)-1H-indol-2-one
PubChem CID122375786
Molecular FormulaC31H27NO3
Molecular Weight461.56 g/mol
Exact Mass461.20
IUPAC Name(3R)-3-[(E)-5-(4-methoxyphenyl)-5-oxopent-2-enyl]-3-(naphthalen-2-ylmethyl)-1H-indol-2-one
SMILESCOc1ccc(C(=O)C/C=C/C[C@]2(Cc3ccc4ccccc4c3)C(=O)Nc3ccccc32)cc1
InChIInChI=1S/C31H27NO3/c1-35-26-17-15-24(16-18-26)29(33)12-6-7-19-31(27-10-4-5-11-28(27)32-30(31)34)21-22-13-14-23-8-2-3-9-25(23)20-22/h2-11,13-18,20H,12,19,21H2,1H3,(H,32,34)/b7-6+/t31-/m1/s1
InChIKeyWQQJYQBLAXIUQO-FLGLVYIJSA-N
XLogP6.50
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.56
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R)-3-[(E)-5-(4-methoxyphenyl)-5-oxopent-2-enyl]-3-(naphthalen-2-ylmethyl)-1H-indol-2-one with MolForge

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Related Compounds

3-hydroxy-5-methoxy-3-(2-naphthalen-2-yl-2-oxoethyl)-1H-indol-2-one
CID 2976940
3-hydroxy-5-methoxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1H-indol-2-one
CID 3699611
(3S)-3-[(1R)-1-hydroxy-2-oxopropyl]-3-(4-methoxyanilino)-1H-indol-2-one
CID 57380045
N-[(3,3-dimethyl-2-oxo-1H-indol-5-yl)methyl]-4-methoxybenzamide
CID 110784000
3-(4-methoxyanilino)-3-(2-methylprop-2-enyl)-1H-indol-2-one
CID 46845599
(3S)-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one
CID 806524
N-[(4-methoxyphenyl)methyl]naphthalene-2-carboxamide
CID 883831
(3R)-3-[2-(2-fluoro-4-methoxyphenyl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one
CID 39890045
(3R)-3-hydroxy-5-methoxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1H-indol-2-one
CID 1425949
1-(4-ethylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione
CID 18428800
(3S,4'R)-3'-(3,4-dimethoxyphenyl)-4'-(4-methoxybenzoyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one
CID 51553477
1-(6-methoxynaphthalen-2-yl)-3-phenylpropane-1,3-dione
CID 102495157

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(E)-5-(4-methoxyphenyl)-5-oxopent-2-enyl]-3-(naphthalen-2-ylmethyl)-1H-indol-2-one?
The IUPAC name of (3R)-3-[(E)-5-(4-methoxyphenyl)-5-oxopent-2-enyl]-3-(naphthalen-2-ylmethyl)-1H-indol-2-one (CID 122375786) is (3R)-3-[(E)-5-(4-methoxyphenyl)-5-oxopent-2-enyl]-3-(naphthalen-2-ylmethyl)-1H-indol-2-one.
What is the SMILES notation for (3R)-3-[(E)-5-(4-methoxyphenyl)-5-oxopent-2-enyl]-3-(naphthalen-2-ylmethyl)-1H-indol-2-one?
The canonical SMILES for (3R)-3-[(E)-5-(4-methoxyphenyl)-5-oxopent-2-enyl]-3-(naphthalen-2-ylmethyl)-1H-indol-2-one is COc1ccc(C(=O)C/C=C/C[C@]2(Cc3ccc4ccccc4c3)C(=O)Nc3ccccc32)cc1.
What is the InChIKey of (3R)-3-[(E)-5-(4-methoxyphenyl)-5-oxopent-2-enyl]-3-(naphthalen-2-ylmethyl)-1H-indol-2-one?
The InChIKey is WQQJYQBLAXIUQO-FLGLVYIJSA-N. The full InChI is InChI=1S/C31H27NO3/c1-35-26-17-15-24(16-18-26)29(33)12-6-7-19-31(27-10-4-5-11-28(27)32-30(31)34)21-22-13-14-23-8-2-3-9-25(23)20-22/h2-11,13-18,20H,12,19,21H2,1H3,(H,32,34)/b7-6+/t31-/m1/s1.
What are the key properties of (3R)-3-[(E)-5-(4-methoxyphenyl)-5-oxopent-2-enyl]-3-(naphthalen-2-ylmethyl)-1H-indol-2-one?
(3R)-3-[(E)-5-(4-methoxyphenyl)-5-oxopent-2-enyl]-3-(naphthalen-2-ylmethyl)-1H-indol-2-one has a molecular weight of 461.56 g/mol, XLogP of 6.50, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(E)-5-(4-methoxyphenyl)-5-oxopent-2-enyl]-3-(naphthalen-2-ylmethyl)-1H-indol-2-one is sourced from PubChem (CID 122375786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).