2-[(3,3-dibenzyl-1-methylindol-2-ylidene)methyl]-4-[3-oxo-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]cyclobutane-1,3-diolate

C38H32F3N3O3-2 — CID 59501924

About 2-[(3,3-dibenzyl-1-methylindol-2-ylidene)methyl]-4-[3-oxo-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]cyclobutane-1,3-diolate

2-[(3,3-dibenzyl-1-methylindol-2-ylidene)methyl]-4-[3-oxo-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]cyclobutane-1,3-diolate (PubChem CID 59501924) has the molecular formula C38H32F3N3O3-2 and a molecular weight of 635.69 g/mol. Its IUPAC name is 2-[(3,3-dibenzyl-1-methylindol-2-ylidene)methyl]-4-[3-oxo-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]cyclobutane-1,3-diolate.

Molecular Properties

• Compound Name: 2-[(3,3-dibenzyl-1-methylindol-2-ylidene)methyl]-4-[3-oxo-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]cyclobutane-1,3-diolate
• PubChem CID: 59501924
• Molecular Formula: C38H32F3N3O3-2
• Molecular Weight: 635.69 g/mol
• Exact Mass: 635.24
• IUPAC Name: 2-[(3,3-dibenzyl-1-methylindol-2-ylidene)methyl]-4-[3-oxo-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]cyclobutane-1,3-diolate
• SMILES: CN1C(=CC2C([O-])C(c3c(C(F)(F)F)[nH]n(-c4ccccc4)c3=O)C2[O-])C(Cc2ccccc2)(Cc2ccccc2)c2ccccc21
• InChI: InChI=1S/C38H32F3N3O3/c1-43-29-20-12-11-19-28(29)37(22-24-13-5-2-6-14-24,23-25-15-7-3-8-16-25)30(43)21-27-33(45)31(34(27)46)32-35(38(39,40)41)42-44(36(32)47)26-17-9-4-10-18-26/h2-21,27,31,33-34,42H,22-23H2,1H3/q-2
• InChIKey: QMERPAGNTMSDLV-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.69
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(3,3-dibenzyl-1-methylindol-2-ylidene)methyl]-4-[3-oxo-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]cyclobutane-1,3-diolate?

The IUPAC name of 2-[(3,3-dibenzyl-1-methylindol-2-ylidene)methyl]-4-[3-oxo-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]cyclobutane-1,3-diolate (CID 59501924) is 2-[(3,3-dibenzyl-1-methylindol-2-ylidene)methyl]-4-[3-oxo-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]cyclobutane-1,3-diolate.

What is the SMILES notation for 2-[(3,3-dibenzyl-1-methylindol-2-ylidene)methyl]-4-[3-oxo-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]cyclobutane-1,3-diolate?

The canonical SMILES for 2-[(3,3-dibenzyl-1-methylindol-2-ylidene)methyl]-4-[3-oxo-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]cyclobutane-1,3-diolate is CN1C(=CC2C([O-])C(c3c(C(F)(F)F)[nH]n(-c4ccccc4)c3=O)C2[O-])C(Cc2ccccc2)(Cc2ccccc2)c2ccccc21.

What is the InChIKey of 2-[(3,3-dibenzyl-1-methylindol-2-ylidene)methyl]-4-[3-oxo-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]cyclobutane-1,3-diolate?

The InChIKey is QMERPAGNTMSDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32F3N3O3/c1-43-29-20-12-11-19-28(29)37(22-24-13-5-2-6-14-24,23-25-15-7-3-8-16-25)30(43)21-27-33(45)31(34(27)46)32-35(38(39,40)41)42-44(36(32)47)26-17-9-4-10-18-26/h2-21,27,31,33-34,42H,22-23H2,1H3/q-2.

What are the key properties of 2-[(3,3-dibenzyl-1-methylindol-2-ylidene)methyl]-4-[3-oxo-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]cyclobutane-1,3-diolate?

2-[(3,3-dibenzyl-1-methylindol-2-ylidene)methyl]-4-[3-oxo-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]cyclobutane-1,3-diolate has a molecular weight of 635.69 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,3-dibenzyl-1-methylindol-2-ylidene)methyl]-4-[3-oxo-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]cyclobutane-1,3-diolate is sourced from PubChem (CID 59501924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).