5,7-dibromo-3-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methyl-1H-indol-2-one

C18H18Br2N2O — CID 57297089

IUPAC5,7-dibromo-3-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methyl-1H-indol-2-one
SMILESCCc1c(C)[nH]c(C=C2C(=O)Nc3c(Br)cc(Br)c(C)c32)c1C
InChIInChI=1S/C18H18Br2N2O/c1-5-11-8(2)15(21-10(11)4)6-12-16-9(3)13(19)7-14(20)17(16)22-18(12)23/h6-7,21H,5H2,1-4H3,(H,22,23)
InChIKeyFJRQYCYCOXLJLC-UHFFFAOYSA-N
MW438.16 g/mol
LogP5.52
Rot. Bonds2

About 5,7-dibromo-3-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methyl-1H-indol-2-one

5,7-dibromo-3-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methyl-1H-indol-2-one (PubChem CID 57297089) has the molecular formula C18H18Br2N2O and a molecular weight of 438.16 g/mol. Its IUPAC name is 5,7-dibromo-3-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methyl-1H-indol-2-one.

Molecular Properties

Compound Name5,7-dibromo-3-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methyl-1H-indol-2-one
PubChem CID57297089
Molecular FormulaC18H18Br2N2O
Molecular Weight438.16 g/mol
Exact Mass435.98
IUPAC Name5,7-dibromo-3-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methyl-1H-indol-2-one
SMILESCCc1c(C)[nH]c(C=C2C(=O)Nc3c(Br)cc(Br)c(C)c32)c1C
InChIInChI=1S/C18H18Br2N2O/c1-5-11-8(2)15(21-10(11)4)6-12-16-9(3)13(19)7-14(20)17(16)22-18(12)23/h6-7,21H,5H2,1-4H3,(H,22,23)
InChIKeyFJRQYCYCOXLJLC-UHFFFAOYSA-N
XLogP5.52
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.16
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5,7-dibromo-3-[(2-ethoxyphenyl)methylidene]-4-methyl-1H-indol-2-one
CID 57090983
5,7-dibromo-4-methyl-3-[(4-propoxyphenyl)methylidene]-1H-indol-2-one
CID 57207669
5,7-dibromo-3-[(3-bromophenyl)methylidene]-4-methyl-1H-indol-2-one
CID 57185404
5,7-dibromo-3-[(3-chlorophenyl)methylidene]-4-methyl-1H-indol-2-one
CID 57305680
5,7-dibromo-3-(1H-imidazol-2-ylmethylidene)-4-methyl-1H-indol-2-one
CID 57307489
2-[(5,7-dibromo-4-methyl-2-oxo-1H-indol-3-ylidene)methyl]benzonitrile
CID 57289725
methyl 5-chloro-2-[(5,7-dibromo-4-methyl-2-oxo-1H-indol-3-ylidene)methyl]-4-(2-methoxy-2-oxoethyl)-1H-pyrrole-3-carboxylate
CID 57271491
(3Z)-3-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
CID 10587839
5-amino-3-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
CID 54038703
5-bromo-3-[(3,5-diethyl-1H-pyrrol-2-yl)methylidene]-4-methyl-1H-indol-2-one
CID 69418090
3-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-pyrrolo[3,2-b]pyridin-2-one
CID 56978902
5,7-dibromo-3-[(3-tert-butyl-4-methoxyphenyl)methylidene]-4-methyl-1H-indol-2-one
CID 70000459

Frequently Asked Questions

What is the IUPAC name of 5,7-dibromo-3-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methyl-1H-indol-2-one?
The IUPAC name of 5,7-dibromo-3-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methyl-1H-indol-2-one (CID 57297089) is 5,7-dibromo-3-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methyl-1H-indol-2-one.
What is the SMILES notation for 5,7-dibromo-3-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methyl-1H-indol-2-one?
The canonical SMILES for 5,7-dibromo-3-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methyl-1H-indol-2-one is CCc1c(C)[nH]c(C=C2C(=O)Nc3c(Br)cc(Br)c(C)c32)c1C.
What is the InChIKey of 5,7-dibromo-3-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methyl-1H-indol-2-one?
The InChIKey is FJRQYCYCOXLJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Br2N2O/c1-5-11-8(2)15(21-10(11)4)6-12-16-9(3)13(19)7-14(20)17(16)22-18(12)23/h6-7,21H,5H2,1-4H3,(H,22,23).
What are the key properties of 5,7-dibromo-3-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methyl-1H-indol-2-one?
5,7-dibromo-3-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methyl-1H-indol-2-one has a molecular weight of 438.16 g/mol, XLogP of 5.52, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dibromo-3-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methyl-1H-indol-2-one is sourced from PubChem (CID 57297089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).