1,2-bis(4-methylphenyl)-4-[(1-phenacylindol-3-yl)methylidene]pyrazolidine-3,5-dione

C34H27N3O3 — CID 162779322

IUPAC1,2-bis(4-methylphenyl)-4-[(1-phenacylindol-3-yl)methylidene]pyrazolidine-3,5-dione
SMILESCc1ccc(N2C(=O)C(=Cc3cn(CC(=O)c4ccccc4)c4ccccc34)C(=O)N2c2ccc(C)cc2)cc1
InChIInChI=1S/C34H27N3O3/c1-23-12-16-27(17-13-23)36-33(39)30(34(40)37(36)28-18-14-24(2)15-19-28)20-26-21-35(31-11-7-6-10-29(26)31)22-32(38)25-8-4-3-5-9-25/h3-21H,22H2,1-2H3
InChIKeyANAATWFOTVXKAA-UHFFFAOYSA-N
MW525.61 g/mol
LogP6.52
Rot. Bonds6

About 1,2-bis(4-methylphenyl)-4-[(1-phenacylindol-3-yl)methylidene]pyrazolidine-3,5-dione

1,2-bis(4-methylphenyl)-4-[(1-phenacylindol-3-yl)methylidene]pyrazolidine-3,5-dione (PubChem CID 162779322) has the molecular formula C34H27N3O3 and a molecular weight of 525.61 g/mol. Its IUPAC name is 1,2-bis(4-methylphenyl)-4-[(1-phenacylindol-3-yl)methylidene]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name1,2-bis(4-methylphenyl)-4-[(1-phenacylindol-3-yl)methylidene]pyrazolidine-3,5-dione
PubChem CID162779322
Molecular FormulaC34H27N3O3
Molecular Weight525.61 g/mol
Exact Mass525.21
IUPAC Name1,2-bis(4-methylphenyl)-4-[(1-phenacylindol-3-yl)methylidene]pyrazolidine-3,5-dione
SMILESCc1ccc(N2C(=O)C(=Cc3cn(CC(=O)c4ccccc4)c4ccccc34)C(=O)N2c2ccc(C)cc2)cc1
InChIInChI=1S/C34H27N3O3/c1-23-12-16-27(17-13-23)36-33(39)30(34(40)37(36)28-18-14-24(2)15-19-28)20-26-21-35(31-11-7-6-10-29(26)31)22-32(38)25-8-4-3-5-9-25/h3-21H,22H2,1-2H3
InChIKeyANAATWFOTVXKAA-UHFFFAOYSA-N
XLogP6.52
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.61
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

1-[2-(4-methylphenyl)-2-oxoethyl]indole-3-carbaldehyde
CID 176509047
2-[3-[(Z)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide
CID 6378027
ethyl 2-[3-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate
CID 3890146
2-[3-[[1-(2,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetic acid
CID 1006105
1-(4-methylphenyl)-5-[(1-propylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3827109
2-[3-[[1-(3,5-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide
CID 3491789
2-[(5Z)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 91823935
methyl 2-[3-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetate
CID 1357150
2-[3-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetamide
CID 4556815
1,3-dimethyl-5-[[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 46498951
2-[3-[[1-(4-bromo-3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetic acid
CID 1269392
(5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione
CID 126130473

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(4-methylphenyl)-4-[(1-phenacylindol-3-yl)methylidene]pyrazolidine-3,5-dione?
The IUPAC name of 1,2-bis(4-methylphenyl)-4-[(1-phenacylindol-3-yl)methylidene]pyrazolidine-3,5-dione (CID 162779322) is 1,2-bis(4-methylphenyl)-4-[(1-phenacylindol-3-yl)methylidene]pyrazolidine-3,5-dione.
What is the SMILES notation for 1,2-bis(4-methylphenyl)-4-[(1-phenacylindol-3-yl)methylidene]pyrazolidine-3,5-dione?
The canonical SMILES for 1,2-bis(4-methylphenyl)-4-[(1-phenacylindol-3-yl)methylidene]pyrazolidine-3,5-dione is Cc1ccc(N2C(=O)C(=Cc3cn(CC(=O)c4ccccc4)c4ccccc34)C(=O)N2c2ccc(C)cc2)cc1.
What is the InChIKey of 1,2-bis(4-methylphenyl)-4-[(1-phenacylindol-3-yl)methylidene]pyrazolidine-3,5-dione?
The InChIKey is ANAATWFOTVXKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27N3O3/c1-23-12-16-27(17-13-23)36-33(39)30(34(40)37(36)28-18-14-24(2)15-19-28)20-26-21-35(31-11-7-6-10-29(26)31)22-32(38)25-8-4-3-5-9-25/h3-21H,22H2,1-2H3.
What are the key properties of 1,2-bis(4-methylphenyl)-4-[(1-phenacylindol-3-yl)methylidene]pyrazolidine-3,5-dione?
1,2-bis(4-methylphenyl)-4-[(1-phenacylindol-3-yl)methylidene]pyrazolidine-3,5-dione has a molecular weight of 525.61 g/mol, XLogP of 6.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(4-methylphenyl)-4-[(1-phenacylindol-3-yl)methylidene]pyrazolidine-3,5-dione is sourced from PubChem (CID 162779322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).