2-[[5-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]indene-1,3-dione

C25H15BrFNO2 — CID 126149378

IUPAC2-[[5-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]indene-1,3-dione
SMILESO=C1C(=Cc2cn(Cc3ccccc3F)c3ccc(Br)cc23)C(=O)c2ccccc21
InChIInChI=1S/C25H15BrFNO2/c26-17-9-10-23-20(12-17)16(14-28(23)13-15-5-1-4-8-22(15)27)11-21-24(29)18-6-2-3-7-19(18)25(21)30/h1-12,14H,13H2
InChIKeyYZXZTRKGSRFWHC-UHFFFAOYSA-N
MW460.30 g/mol
LogP6.05
Rot. Bonds3

About 2-[[5-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]indene-1,3-dione

2-[[5-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]indene-1,3-dione (PubChem CID 126149378) has the molecular formula C25H15BrFNO2 and a molecular weight of 460.30 g/mol. Its IUPAC name is 2-[[5-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[[5-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]indene-1,3-dione
PubChem CID126149378
Molecular FormulaC25H15BrFNO2
Molecular Weight460.30 g/mol
Exact Mass459.03
IUPAC Name2-[[5-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]indene-1,3-dione
SMILESO=C1C(=Cc2cn(Cc3ccccc3F)c3ccc(Br)cc23)C(=O)c2ccccc21
InChIInChI=1S/C25H15BrFNO2/c26-17-9-10-23-20(12-17)16(14-28(23)13-15-5-1-4-8-22(15)27)11-21-24(29)18-6-2-3-7-19(18)25(21)30/h1-12,14H,13H2
InChIKeyYZXZTRKGSRFWHC-UHFFFAOYSA-N
XLogP6.05
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.30
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

2-[[5-bromo-1-[(4-bromophenyl)methyl]indol-3-yl]methylidene]indene-1,3-dione
CID 126129311
5-bromo-1-[(2-fluorophenyl)methyl]indole-3-carbaldehyde
CID 2060019
(5Z)-5-[[5-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126156199
(5E)-1-benzyl-5-[[5-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126167949
2-[[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methylidene]indene-1,3-dione
CID 126137734
(5Z)-5-[[5-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione
CID 126134305
(5Z)-5-[[5-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126138706
5-[[5-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 4583647
6-bromo-2-tert-butyl-3-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one
CID 126287010
(3Z)-3-[(1-benzyl-5-bromoindol-3-yl)methylidene]-1-(2,6-dichlorophenyl)indol-2-one
CID 155811181
2-[5-bromo-3-[(Z)-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N,N-diethylacetamide
CID 126155200
1-benzyl-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 4561290

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]indene-1,3-dione?
The IUPAC name of 2-[[5-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]indene-1,3-dione (CID 126149378) is 2-[[5-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]indene-1,3-dione.
What is the SMILES notation for 2-[[5-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]indene-1,3-dione?
The canonical SMILES for 2-[[5-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]indene-1,3-dione is O=C1C(=Cc2cn(Cc3ccccc3F)c3ccc(Br)cc23)C(=O)c2ccccc21.
What is the InChIKey of 2-[[5-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]indene-1,3-dione?
The InChIKey is YZXZTRKGSRFWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15BrFNO2/c26-17-9-10-23-20(12-17)16(14-28(23)13-15-5-1-4-8-22(15)27)11-21-24(29)18-6-2-3-7-19(18)25(21)30/h1-12,14H,13H2.
What are the key properties of 2-[[5-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]indene-1,3-dione?
2-[[5-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]indene-1,3-dione has a molecular weight of 460.30 g/mol, XLogP of 6.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]indene-1,3-dione is sourced from PubChem (CID 126149378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).