2-[[5-bromo-1-[(4-bromophenyl)methyl]indol-3-yl]methylidene]indene-1,3-dione

C25H15Br2NO2 — CID 126129311

IUPAC2-[[5-bromo-1-[(4-bromophenyl)methyl]indol-3-yl]methylidene]indene-1,3-dione
SMILESO=C1C(=Cc2cn(Cc3ccc(Br)cc3)c3ccc(Br)cc23)C(=O)c2ccccc21
InChIInChI=1S/C25H15Br2NO2/c26-17-7-5-15(6-8-17)13-28-14-16(21-12-18(27)9-10-23(21)28)11-22-24(29)19-3-1-2-4-20(19)25(22)30/h1-12,14H,13H2
InChIKeyDDUKSFGNWLKWQT-UHFFFAOYSA-N
MW521.21 g/mol
LogP6.68
Rot. Bonds3

About 2-[[5-bromo-1-[(4-bromophenyl)methyl]indol-3-yl]methylidene]indene-1,3-dione

2-[[5-bromo-1-[(4-bromophenyl)methyl]indol-3-yl]methylidene]indene-1,3-dione (PubChem CID 126129311) has the molecular formula C25H15Br2NO2 and a molecular weight of 521.21 g/mol. Its IUPAC name is 2-[[5-bromo-1-[(4-bromophenyl)methyl]indol-3-yl]methylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[[5-bromo-1-[(4-bromophenyl)methyl]indol-3-yl]methylidene]indene-1,3-dione
PubChem CID126129311
Molecular FormulaC25H15Br2NO2
Molecular Weight521.21 g/mol
Exact Mass518.95
IUPAC Name2-[[5-bromo-1-[(4-bromophenyl)methyl]indol-3-yl]methylidene]indene-1,3-dione
SMILESO=C1C(=Cc2cn(Cc3ccc(Br)cc3)c3ccc(Br)cc23)C(=O)c2ccccc21
InChIInChI=1S/C25H15Br2NO2/c26-17-7-5-15(6-8-17)13-28-14-16(21-12-18(27)9-10-23(21)28)11-22-24(29)19-3-1-2-4-20(19)25(22)30/h1-12,14H,13H2
InChIKeyDDUKSFGNWLKWQT-UHFFFAOYSA-N
XLogP6.68
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.21
LogP ≤ 56.68
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-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]indene-1,3-dione
CID 126149378
2-[[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methylidene]indene-1,3-dione
CID 126137734
(3Z)-3-[(1-benzyl-5-bromoindol-3-yl)methylidene]-1-(2,6-dichlorophenyl)indol-2-one
CID 155811181
(5Z)-5-[[5-bromo-1-[(4-bromophenyl)methyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
CID 126134508
(5E)-1-benzyl-5-[[5-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126167949
(5Z)-5-[(1-benzyl-5-bromoindol-3-yl)methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126138325
(5Z)-5-[[5-bromo-1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126138391
1-(4-bromophenyl)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3748121
(5Z)-5-[[5-bromo-1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126154749
(5Z)-5-[[5-bromo-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
CID 126143453
(5Z)-5-[[5-bromo-1-[(4-bromophenyl)methyl]indol-3-yl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126154696
(5Z)-5-[(1-benzyl-5-bromoindol-3-yl)methylidene]-3-(4-chlorophenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126153127

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-1-[(4-bromophenyl)methyl]indol-3-yl]methylidene]indene-1,3-dione?
The IUPAC name of 2-[[5-bromo-1-[(4-bromophenyl)methyl]indol-3-yl]methylidene]indene-1,3-dione (CID 126129311) is 2-[[5-bromo-1-[(4-bromophenyl)methyl]indol-3-yl]methylidene]indene-1,3-dione.
What is the SMILES notation for 2-[[5-bromo-1-[(4-bromophenyl)methyl]indol-3-yl]methylidene]indene-1,3-dione?
The canonical SMILES for 2-[[5-bromo-1-[(4-bromophenyl)methyl]indol-3-yl]methylidene]indene-1,3-dione is O=C1C(=Cc2cn(Cc3ccc(Br)cc3)c3ccc(Br)cc23)C(=O)c2ccccc21.
What is the InChIKey of 2-[[5-bromo-1-[(4-bromophenyl)methyl]indol-3-yl]methylidene]indene-1,3-dione?
The InChIKey is DDUKSFGNWLKWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15Br2NO2/c26-17-7-5-15(6-8-17)13-28-14-16(21-12-18(27)9-10-23(21)28)11-22-24(29)19-3-1-2-4-20(19)25(22)30/h1-12,14H,13H2.
What are the key properties of 2-[[5-bromo-1-[(4-bromophenyl)methyl]indol-3-yl]methylidene]indene-1,3-dione?
2-[[5-bromo-1-[(4-bromophenyl)methyl]indol-3-yl]methylidene]indene-1,3-dione has a molecular weight of 521.21 g/mol, XLogP of 6.68, 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-[(4-bromophenyl)methyl]indol-3-yl]methylidene]indene-1,3-dione is sourced from PubChem (CID 126129311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).