1,2-diphenyl-4-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyrazolidine-3,5-dione

C28H25N3O2 — CID 58473494

IUPAC1,2-diphenyl-4-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyrazolidine-3,5-dione
SMILESCN1/C(=C/C=C2C(=O)N(c3ccccc3)N(c3ccccc3)C2=O)C(C)(C)c2ccccc21
InChIInChI=1S/C28H25N3O2/c1-28(2)23-16-10-11-17-24(23)29(3)25(28)19-18-22-26(32)30(20-12-6-4-7-13-20)31(27(22)33)21-14-8-5-9-15-21/h4-19H,1-3H3/b25-19+
InChIKeyBWAUVNWEYRRTFQ-NCELDCMTSA-N
MW435.53 g/mol
LogP5.22
Rot. Bonds3

About 1,2-diphenyl-4-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyrazolidine-3,5-dione

1,2-diphenyl-4-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyrazolidine-3,5-dione (PubChem CID 58473494) has the molecular formula C28H25N3O2 and a molecular weight of 435.53 g/mol. Its IUPAC name is 1,2-diphenyl-4-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name1,2-diphenyl-4-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyrazolidine-3,5-dione
PubChem CID58473494
Molecular FormulaC28H25N3O2
Molecular Weight435.53 g/mol
Exact Mass435.19
IUPAC Name1,2-diphenyl-4-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyrazolidine-3,5-dione
SMILESCN1/C(=C/C=C2C(=O)N(c3ccccc3)N(c3ccccc3)C2=O)C(C)(C)c2ccccc21
InChIInChI=1S/C28H25N3O2/c1-28(2)23-16-10-11-17-24(23)29(3)25(28)19-18-22-26(32)30(20-12-6-4-7-13-20)31(27(22)33)21-14-8-5-9-15-21/h4-19H,1-3H3/b25-19+
InChIKeyBWAUVNWEYRRTFQ-NCELDCMTSA-N
XLogP5.22
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.53
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_D(46)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-diphenyl-4-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyrazolidine-3,5-dione?
The IUPAC name of 1,2-diphenyl-4-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyrazolidine-3,5-dione (CID 58473494) is 1,2-diphenyl-4-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyrazolidine-3,5-dione.
What is the SMILES notation for 1,2-diphenyl-4-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyrazolidine-3,5-dione?
The canonical SMILES for 1,2-diphenyl-4-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyrazolidine-3,5-dione is CN1/C(=C/C=C2C(=O)N(c3ccccc3)N(c3ccccc3)C2=O)C(C)(C)c2ccccc21.
What is the InChIKey of 1,2-diphenyl-4-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyrazolidine-3,5-dione?
The InChIKey is BWAUVNWEYRRTFQ-NCELDCMTSA-N. The full InChI is InChI=1S/C28H25N3O2/c1-28(2)23-16-10-11-17-24(23)29(3)25(28)19-18-22-26(32)30(20-12-6-4-7-13-20)31(27(22)33)21-14-8-5-9-15-21/h4-19H,1-3H3/b25-19+.
What are the key properties of 1,2-diphenyl-4-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyrazolidine-3,5-dione?
1,2-diphenyl-4-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyrazolidine-3,5-dione has a molecular weight of 435.53 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diphenyl-4-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyrazolidine-3,5-dione is sourced from PubChem (CID 58473494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).