5,7-dibromo-3-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-1H-indol-2-one

C20H20Br2N2O2 — CID 57132554

IUPAC5,7-dibromo-3-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-1H-indol-2-one
SMILESCN(C)CCCOc1ccc(C=C2C(=O)Nc3c(Br)cc(Br)cc32)cc1
InChIInChI=1S/C20H20Br2N2O2/c1-24(2)8-3-9-26-15-6-4-13(5-7-15)10-17-16-11-14(21)12-18(22)19(16)23-20(17)25/h4-7,10-12H,3,8-9H2,1-2H3,(H,23,25)
InChIKeyAMUCTECSKLVVIG-UHFFFAOYSA-N
MW480.20 g/mol
LogP5.03
Rot. Bonds6

About 5,7-dibromo-3-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-1H-indol-2-one

5,7-dibromo-3-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-1H-indol-2-one (PubChem CID 57132554) has the molecular formula C20H20Br2N2O2 and a molecular weight of 480.20 g/mol. Its IUPAC name is 5,7-dibromo-3-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name5,7-dibromo-3-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-1H-indol-2-one
PubChem CID57132554
Molecular FormulaC20H20Br2N2O2
Molecular Weight480.20 g/mol
Exact Mass477.99
IUPAC Name5,7-dibromo-3-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-1H-indol-2-one
SMILESCN(C)CCCOc1ccc(C=C2C(=O)Nc3c(Br)cc(Br)cc32)cc1
InChIInChI=1S/C20H20Br2N2O2/c1-24(2)8-3-9-26-15-6-4-13(5-7-15)10-17-16-11-14(21)12-18(22)19(16)23-20(17)25/h4-7,10-12H,3,8-9H2,1-2H3,(H,23,25)
InChIKeyAMUCTECSKLVVIG-UHFFFAOYSA-N
XLogP5.03
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.20
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

5,7-dibromo-3-[(4-methoxyphenyl)methylidene]-1H-indol-2-one
CID 57117105
5-(2-chloroethyl)-3-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-1H-indol-2-one
CID 57164294
5,7-dibromo-4-methyl-3-[(4-propoxyphenyl)methylidene]-1H-indol-2-one
CID 57207669
5,7-dibromo-3-[(4-pyrrolidin-1-ylphenyl)methylidene]-1H-indol-2-one
CID 57053180
5,7-dibromo-3-(pyridin-3-ylmethylidene)-1H-indol-2-one
CID 57206232
5,7-dibromo-3-[(3-bromo-5-tert-butyl-4-hydroxyphenyl)methylidene]-1H-indol-2-one
CID 56984207
5,7-dibromo-3-[(2,3,4-trimethoxyphenyl)methylidene]-1H-indol-2-one
CID 57016715
5,7-dibromo-3-(1H-imidazol-2-ylmethylidene)-1H-indol-2-one
CID 57220889
5,7-dibromo-3-[(3-bromo-2-hydroxy-5-methoxyphenyl)methylidene]-1H-indol-2-one
CID 57154129
5,7-dibromo-3-[(4-chloro-3-nitrophenyl)methylidene]-1H-indol-2-one
CID 57229658
2-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-4H-1,4-benzothiazin-3-one
CID 54253248
(3Z)-5,7-dibromo-3-[(2-fluorophenyl)methylidene]-1H-indol-2-one
CID 26366641

Frequently Asked Questions

What is the IUPAC name of 5,7-dibromo-3-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-1H-indol-2-one?
The IUPAC name of 5,7-dibromo-3-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-1H-indol-2-one (CID 57132554) is 5,7-dibromo-3-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-1H-indol-2-one.
What is the SMILES notation for 5,7-dibromo-3-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-1H-indol-2-one?
The canonical SMILES for 5,7-dibromo-3-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-1H-indol-2-one is CN(C)CCCOc1ccc(C=C2C(=O)Nc3c(Br)cc(Br)cc32)cc1.
What is the InChIKey of 5,7-dibromo-3-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-1H-indol-2-one?
The InChIKey is AMUCTECSKLVVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Br2N2O2/c1-24(2)8-3-9-26-15-6-4-13(5-7-15)10-17-16-11-14(21)12-18(22)19(16)23-20(17)25/h4-7,10-12H,3,8-9H2,1-2H3,(H,23,25).
What are the key properties of 5,7-dibromo-3-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-1H-indol-2-one?
5,7-dibromo-3-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-1H-indol-2-one has a molecular weight of 480.20 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dibromo-3-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 57132554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).