5,7-dibromo-3-[(4-pyrrolidin-1-ylphenyl)methylidene]-1H-indol-2-one

C19H16Br2N2O — CID 57053180

IUPAC5,7-dibromo-3-[(4-pyrrolidin-1-ylphenyl)methylidene]-1H-indol-2-one
SMILESO=C1Nc2c(Br)cc(Br)cc2C1=Cc1ccc(N2CCCC2)cc1
InChIInChI=1S/C19H16Br2N2O/c20-13-10-15-16(19(24)22-18(15)17(21)11-13)9-12-3-5-14(6-4-12)23-7-1-2-8-23/h3-6,9-11H,1-2,7-8H2,(H,22,24)
InChIKeyXBQSQQRFRFAMSM-UHFFFAOYSA-N
MW448.16 g/mol
LogP5.30
Rot. Bonds2

About 5,7-dibromo-3-[(4-pyrrolidin-1-ylphenyl)methylidene]-1H-indol-2-one

5,7-dibromo-3-[(4-pyrrolidin-1-ylphenyl)methylidene]-1H-indol-2-one (PubChem CID 57053180) has the molecular formula C19H16Br2N2O and a molecular weight of 448.16 g/mol. Its IUPAC name is 5,7-dibromo-3-[(4-pyrrolidin-1-ylphenyl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name5,7-dibromo-3-[(4-pyrrolidin-1-ylphenyl)methylidene]-1H-indol-2-one
PubChem CID57053180
Molecular FormulaC19H16Br2N2O
Molecular Weight448.16 g/mol
Exact Mass445.96
IUPAC Name5,7-dibromo-3-[(4-pyrrolidin-1-ylphenyl)methylidene]-1H-indol-2-one
SMILESO=C1Nc2c(Br)cc(Br)cc2C1=Cc1ccc(N2CCCC2)cc1
InChIInChI=1S/C19H16Br2N2O/c20-13-10-15-16(19(24)22-18(15)17(21)11-13)9-12-3-5-14(6-4-12)23-7-1-2-8-23/h3-6,9-11H,1-2,7-8H2,(H,22,24)
InChIKeyXBQSQQRFRFAMSM-UHFFFAOYSA-N
XLogP5.30
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.16
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', '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-[(4-piperidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 21212299
5,7-dibromo-3-(pyridin-3-ylmethylidene)-1H-indol-2-one
CID 57206232
5,7-dibromo-3-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-1H-indol-2-one
CID 57132554
5,7-dibromo-3-[(4-chloro-3-nitrophenyl)methylidene]-1H-indol-2-one
CID 57229658
5-(2-chloroethyl)-3-[(4-pyrrolidin-1-ylphenyl)methylidene]-1H-indol-2-one
CID 57252111
(3Z)-5,7-dibromo-3-[(2-fluorophenyl)methylidene]-1H-indol-2-one
CID 26366641
5,7-dibromo-3-[(2,4,6-trifluorophenyl)methylidene]-1H-indol-2-one
CID 57096944
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
(5E)-1-(4-chlorophenyl)-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2201904
5,7-dibromo-3-(1H-imidazol-2-ylmethylidene)-1H-indol-2-one
CID 57220889

Frequently Asked Questions

What is the IUPAC name of 5,7-dibromo-3-[(4-pyrrolidin-1-ylphenyl)methylidene]-1H-indol-2-one?
The IUPAC name of 5,7-dibromo-3-[(4-pyrrolidin-1-ylphenyl)methylidene]-1H-indol-2-one (CID 57053180) is 5,7-dibromo-3-[(4-pyrrolidin-1-ylphenyl)methylidene]-1H-indol-2-one.
What is the SMILES notation for 5,7-dibromo-3-[(4-pyrrolidin-1-ylphenyl)methylidene]-1H-indol-2-one?
The canonical SMILES for 5,7-dibromo-3-[(4-pyrrolidin-1-ylphenyl)methylidene]-1H-indol-2-one is O=C1Nc2c(Br)cc(Br)cc2C1=Cc1ccc(N2CCCC2)cc1.
What is the InChIKey of 5,7-dibromo-3-[(4-pyrrolidin-1-ylphenyl)methylidene]-1H-indol-2-one?
The InChIKey is XBQSQQRFRFAMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Br2N2O/c20-13-10-15-16(19(24)22-18(15)17(21)11-13)9-12-3-5-14(6-4-12)23-7-1-2-8-23/h3-6,9-11H,1-2,7-8H2,(H,22,24).
What are the key properties of 5,7-dibromo-3-[(4-pyrrolidin-1-ylphenyl)methylidene]-1H-indol-2-one?
5,7-dibromo-3-[(4-pyrrolidin-1-ylphenyl)methylidene]-1H-indol-2-one has a molecular weight of 448.16 g/mol, XLogP of 5.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dibromo-3-[(4-pyrrolidin-1-ylphenyl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 57053180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).