4,7-difluoro-2-[(4-methyl-1,5-diphenylpyrrolo[2,3-d]imidazol-2-yl)methylidene]indene-1,3-dione

C28H17F2N3O2 — CID 168736035

IUPAC4,7-difluoro-2-[(4-methyl-1,5-diphenylpyrrolo[2,3-d]imidazol-2-yl)methylidene]indene-1,3-dione
SMILESCn1c(-c2ccccc2)cc2c1nc(C=C1C(=O)c3c(F)ccc(F)c3C1=O)n2-c1ccccc1
InChIInChI=1S/C28H17F2N3O2/c1-32-21(16-8-4-2-5-9-16)15-22-28(32)31-23(33(22)17-10-6-3-7-11-17)14-18-26(34)24-19(29)12-13-20(30)25(24)27(18)35/h2-15H,1H3
InChIKeyNJKYEDSQKGJBAR-UHFFFAOYSA-N
MW465.46 g/mol
LogP5.77
Rot. Bonds3

About 4,7-difluoro-2-[(4-methyl-1,5-diphenylpyrrolo[2,3-d]imidazol-2-yl)methylidene]indene-1,3-dione

4,7-difluoro-2-[(4-methyl-1,5-diphenylpyrrolo[2,3-d]imidazol-2-yl)methylidene]indene-1,3-dione (PubChem CID 168736035) has the molecular formula C28H17F2N3O2 and a molecular weight of 465.46 g/mol. Its IUPAC name is 4,7-difluoro-2-[(4-methyl-1,5-diphenylpyrrolo[2,3-d]imidazol-2-yl)methylidene]indene-1,3-dione.

Molecular Properties

Compound Name4,7-difluoro-2-[(4-methyl-1,5-diphenylpyrrolo[2,3-d]imidazol-2-yl)methylidene]indene-1,3-dione
PubChem CID168736035
Molecular FormulaC28H17F2N3O2
Molecular Weight465.46 g/mol
Exact Mass465.13
IUPAC Name4,7-difluoro-2-[(4-methyl-1,5-diphenylpyrrolo[2,3-d]imidazol-2-yl)methylidene]indene-1,3-dione
SMILESCn1c(-c2ccccc2)cc2c1nc(C=C1C(=O)c3c(F)ccc(F)c3C1=O)n2-c1ccccc1
InChIInChI=1S/C28H17F2N3O2/c1-32-21(16-8-4-2-5-9-16)15-22-28(32)31-23(33(22)17-10-6-3-7-11-17)14-18-26(34)24-19(29)12-13-20(30)25(24)27(18)35/h2-15H,1H3
InChIKeyNJKYEDSQKGJBAR-UHFFFAOYSA-N
XLogP5.77
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.46
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', '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 4,7-difluoro-2-[(4-methyl-1,5-diphenylpyrrolo[2,3-d]imidazol-2-yl)methylidene]indene-1,3-dione?
The IUPAC name of 4,7-difluoro-2-[(4-methyl-1,5-diphenylpyrrolo[2,3-d]imidazol-2-yl)methylidene]indene-1,3-dione (CID 168736035) is 4,7-difluoro-2-[(4-methyl-1,5-diphenylpyrrolo[2,3-d]imidazol-2-yl)methylidene]indene-1,3-dione.
What is the SMILES notation for 4,7-difluoro-2-[(4-methyl-1,5-diphenylpyrrolo[2,3-d]imidazol-2-yl)methylidene]indene-1,3-dione?
The canonical SMILES for 4,7-difluoro-2-[(4-methyl-1,5-diphenylpyrrolo[2,3-d]imidazol-2-yl)methylidene]indene-1,3-dione is Cn1c(-c2ccccc2)cc2c1nc(C=C1C(=O)c3c(F)ccc(F)c3C1=O)n2-c1ccccc1.
What is the InChIKey of 4,7-difluoro-2-[(4-methyl-1,5-diphenylpyrrolo[2,3-d]imidazol-2-yl)methylidene]indene-1,3-dione?
The InChIKey is NJKYEDSQKGJBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17F2N3O2/c1-32-21(16-8-4-2-5-9-16)15-22-28(32)31-23(33(22)17-10-6-3-7-11-17)14-18-26(34)24-19(29)12-13-20(30)25(24)27(18)35/h2-15H,1H3.
What are the key properties of 4,7-difluoro-2-[(4-methyl-1,5-diphenylpyrrolo[2,3-d]imidazol-2-yl)methylidene]indene-1,3-dione?
4,7-difluoro-2-[(4-methyl-1,5-diphenylpyrrolo[2,3-d]imidazol-2-yl)methylidene]indene-1,3-dione has a molecular weight of 465.46 g/mol, XLogP of 5.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-difluoro-2-[(4-methyl-1,5-diphenylpyrrolo[2,3-d]imidazol-2-yl)methylidene]indene-1,3-dione is sourced from PubChem (CID 168736035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).