(2S)-1-[(E,5S)-5-(1-hydroxy-3-oxoinden-2-yl)-1,5-diphenylpent-1-en-3-ylidene]pyrrolidin-1-ium-2-carboxylic acid

C31H28NO4+ — CID 164681441

IUPAC(2S)-1-[(E,5S)-5-(1-hydroxy-3-oxoinden-2-yl)-1,5-diphenylpent-1-en-3-ylidene]pyrrolidin-1-ium-2-carboxylic acid
SMILESO=C1C([C@@H](CC(/C=C/c2ccccc2)=[N+]2/CCC[C@H]2C(=O)O)c2ccccc2)=C(O)c2ccccc21
InChIInChI=1S/C31H27NO4/c33-29-24-14-7-8-15-25(24)30(34)28(29)26(22-12-5-2-6-13-22)20-23(18-17-21-10-3-1-4-11-21)32-19-9-16-27(32)31(35)36/h1-8,10-15,17-18,26-27H,9,16,19-20H2,(H-,33,34,35,36)/p+1/b18-17+,32-23-/t26-,27-/m0/s1
InChIKeySZJWMOIIFXDAHJ-PKFIBOJYSA-O
MW478.57 g/mol
LogP5.74
Rot. Bonds7

About (2S)-1-[(E,5S)-5-(1-hydroxy-3-oxoinden-2-yl)-1,5-diphenylpent-1-en-3-ylidene]pyrrolidin-1-ium-2-carboxylic acid

(2S)-1-[(E,5S)-5-(1-hydroxy-3-oxoinden-2-yl)-1,5-diphenylpent-1-en-3-ylidene]pyrrolidin-1-ium-2-carboxylic acid (PubChem CID 164681441) has the molecular formula C31H28NO4+ and a molecular weight of 478.57 g/mol. Its IUPAC name is (2S)-1-[(E,5S)-5-(1-hydroxy-3-oxoinden-2-yl)-1,5-diphenylpent-1-en-3-ylidene]pyrrolidin-1-ium-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(E,5S)-5-(1-hydroxy-3-oxoinden-2-yl)-1,5-diphenylpent-1-en-3-ylidene]pyrrolidin-1-ium-2-carboxylic acid
PubChem CID164681441
Molecular FormulaC31H28NO4+
Molecular Weight478.57 g/mol
Exact Mass478.20
IUPAC Name(2S)-1-[(E,5S)-5-(1-hydroxy-3-oxoinden-2-yl)-1,5-diphenylpent-1-en-3-ylidene]pyrrolidin-1-ium-2-carboxylic acid
SMILESO=C1C([C@@H](CC(/C=C/c2ccccc2)=[N+]2/CCC[C@H]2C(=O)O)c2ccccc2)=C(O)c2ccccc21
InChIInChI=1S/C31H27NO4/c33-29-24-14-7-8-15-25(24)30(34)28(29)26(22-12-5-2-6-13-22)20-23(18-17-21-10-3-1-4-11-21)32-19-9-16-27(32)31(35)36/h1-8,10-15,17-18,26-27H,9,16,19-20H2,(H-,33,34,35,36)/p+1/b18-17+,32-23-/t26-,27-/m0/s1
InChIKeySZJWMOIIFXDAHJ-PKFIBOJYSA-O
XLogP5.74
TPSA77.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.57
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_C(7)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2S)-1-[(E,5S)-5-(1-hydroxy-3-oxoinden-2-yl)-1,5-diphenylpent-1-en-3-ylidene]pyrrolidin-1-ium-2-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(E,5S)-5-(1-hydroxy-3-oxoinden-2-yl)-1,5-diphenylpent-1-en-3-ylidene]pyrrolidin-1-ium-2-carboxylic acid?
The IUPAC name of (2S)-1-[(E,5S)-5-(1-hydroxy-3-oxoinden-2-yl)-1,5-diphenylpent-1-en-3-ylidene]pyrrolidin-1-ium-2-carboxylic acid (CID 164681441) is (2S)-1-[(E,5S)-5-(1-hydroxy-3-oxoinden-2-yl)-1,5-diphenylpent-1-en-3-ylidene]pyrrolidin-1-ium-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(E,5S)-5-(1-hydroxy-3-oxoinden-2-yl)-1,5-diphenylpent-1-en-3-ylidene]pyrrolidin-1-ium-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(E,5S)-5-(1-hydroxy-3-oxoinden-2-yl)-1,5-diphenylpent-1-en-3-ylidene]pyrrolidin-1-ium-2-carboxylic acid is O=C1C([C@@H](CC(/C=C/c2ccccc2)=[N+]2/CCC[C@H]2C(=O)O)c2ccccc2)=C(O)c2ccccc21.
What is the InChIKey of (2S)-1-[(E,5S)-5-(1-hydroxy-3-oxoinden-2-yl)-1,5-diphenylpent-1-en-3-ylidene]pyrrolidin-1-ium-2-carboxylic acid?
The InChIKey is SZJWMOIIFXDAHJ-PKFIBOJYSA-O. The full InChI is InChI=1S/C31H27NO4/c33-29-24-14-7-8-15-25(24)30(34)28(29)26(22-12-5-2-6-13-22)20-23(18-17-21-10-3-1-4-11-21)32-19-9-16-27(32)31(35)36/h1-8,10-15,17-18,26-27H,9,16,19-20H2,(H-,33,34,35,36)/p+1/b18-17+,32-23-/t26-,27-/m0/s1.
What are the key properties of (2S)-1-[(E,5S)-5-(1-hydroxy-3-oxoinden-2-yl)-1,5-diphenylpent-1-en-3-ylidene]pyrrolidin-1-ium-2-carboxylic acid?
(2S)-1-[(E,5S)-5-(1-hydroxy-3-oxoinden-2-yl)-1,5-diphenylpent-1-en-3-ylidene]pyrrolidin-1-ium-2-carboxylic acid has a molecular weight of 478.57 g/mol, XLogP of 5.74, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(E,5S)-5-(1-hydroxy-3-oxoinden-2-yl)-1,5-diphenylpent-1-en-3-ylidene]pyrrolidin-1-ium-2-carboxylic acid is sourced from PubChem (CID 164681441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).