5-bromo-3-[[2-(3-chlorophenyl)-1,3-dioxolan-2-yl]methylidene]-4-methyl-1H-indol-2-one

C19H15BrClNO3 — CID 57003392

IUPAC5-bromo-3-[[2-(3-chlorophenyl)-1,3-dioxolan-2-yl]methylidene]-4-methyl-1H-indol-2-one
SMILESCc1c(Br)ccc2c1C(=CC1(c3cccc(Cl)c3)OCCO1)C(=O)N2
InChIInChI=1S/C19H15BrClNO3/c1-11-15(20)5-6-16-17(11)14(18(23)22-16)10-19(24-7-8-25-19)12-3-2-4-13(21)9-12/h2-6,9-10H,7-8H2,1H3,(H,22,23)
InChIKeyKLGBTHDQEKCEGG-UHFFFAOYSA-N
MW420.69 g/mol
LogP4.65
Rot. Bonds2

About 5-bromo-3-[[2-(3-chlorophenyl)-1,3-dioxolan-2-yl]methylidene]-4-methyl-1H-indol-2-one

5-bromo-3-[[2-(3-chlorophenyl)-1,3-dioxolan-2-yl]methylidene]-4-methyl-1H-indol-2-one (PubChem CID 57003392) has the molecular formula C19H15BrClNO3 and a molecular weight of 420.69 g/mol. Its IUPAC name is 5-bromo-3-[[2-(3-chlorophenyl)-1,3-dioxolan-2-yl]methylidene]-4-methyl-1H-indol-2-one.

Molecular Properties

Compound Name5-bromo-3-[[2-(3-chlorophenyl)-1,3-dioxolan-2-yl]methylidene]-4-methyl-1H-indol-2-one
PubChem CID57003392
Molecular FormulaC19H15BrClNO3
Molecular Weight420.69 g/mol
Exact Mass418.99
IUPAC Name5-bromo-3-[[2-(3-chlorophenyl)-1,3-dioxolan-2-yl]methylidene]-4-methyl-1H-indol-2-one
SMILESCc1c(Br)ccc2c1C(=CC1(c3cccc(Cl)c3)OCCO1)C(=O)N2
InChIInChI=1S/C19H15BrClNO3/c1-11-15(20)5-6-16-17(11)14(18(23)22-16)10-19(24-7-8-25-19)12-3-2-4-13(21)9-12/h2-6,9-10H,7-8H2,1H3,(H,22,23)
InChIKeyKLGBTHDQEKCEGG-UHFFFAOYSA-N
XLogP4.65
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.69
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-3-[(4-chlorophenyl)methylidene]-4-methyl-1H-indol-2-one
CID 57307455
5-bromo-3-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-4-methyl-1H-indol-2-one
CID 57099549
5-bromo-3-[(2-chloro-4-hydroxyphenyl)methylidene]-4-methyl-1H-indol-2-one
CID 57038682
5,7-dibromo-3-[(3-chlorophenyl)methylidene]-4-methyl-1H-indol-2-one
CID 57305680
5-bromo-3-[(3,4-difluorophenyl)methylidene]-4-methyl-1H-indol-2-one
CID 57131127
5-bromo-3-[(3,5-dimethoxyphenyl)methylidene]-4-methyl-1H-indol-2-one
CID 57254091
5-bromo-4-methyl-3-[(4-propan-2-ylphenyl)methylidene]-1H-indol-2-one
CID 57082735
5-bromo-4-methyl-3-[(5-methylfuran-2-yl)methylidene]-1H-indol-2-one
CID 57037010
5-bromo-4-methyl-3-[(4-phenylphenyl)methylidene]-1H-indol-2-one
CID 57225450
5-bromo-3-[(1,4-dimethylpyrrol-3-yl)methylidene]-4-methyl-1H-indol-2-one
CID 57210129
5-bromo-3-[(2-hydroxy-6-methoxyphenyl)methylidene]-4-methyl-1H-indol-2-one
CID 57052503
5-bromo-3-[(3,5-diethyl-1H-pyrrol-2-yl)methylidene]-4-methyl-1H-indol-2-one
CID 69418090

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[[2-(3-chlorophenyl)-1,3-dioxolan-2-yl]methylidene]-4-methyl-1H-indol-2-one?
The IUPAC name of 5-bromo-3-[[2-(3-chlorophenyl)-1,3-dioxolan-2-yl]methylidene]-4-methyl-1H-indol-2-one (CID 57003392) is 5-bromo-3-[[2-(3-chlorophenyl)-1,3-dioxolan-2-yl]methylidene]-4-methyl-1H-indol-2-one.
What is the SMILES notation for 5-bromo-3-[[2-(3-chlorophenyl)-1,3-dioxolan-2-yl]methylidene]-4-methyl-1H-indol-2-one?
The canonical SMILES for 5-bromo-3-[[2-(3-chlorophenyl)-1,3-dioxolan-2-yl]methylidene]-4-methyl-1H-indol-2-one is Cc1c(Br)ccc2c1C(=CC1(c3cccc(Cl)c3)OCCO1)C(=O)N2.
What is the InChIKey of 5-bromo-3-[[2-(3-chlorophenyl)-1,3-dioxolan-2-yl]methylidene]-4-methyl-1H-indol-2-one?
The InChIKey is KLGBTHDQEKCEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrClNO3/c1-11-15(20)5-6-16-17(11)14(18(23)22-16)10-19(24-7-8-25-19)12-3-2-4-13(21)9-12/h2-6,9-10H,7-8H2,1H3,(H,22,23).
What are the key properties of 5-bromo-3-[[2-(3-chlorophenyl)-1,3-dioxolan-2-yl]methylidene]-4-methyl-1H-indol-2-one?
5-bromo-3-[[2-(3-chlorophenyl)-1,3-dioxolan-2-yl]methylidene]-4-methyl-1H-indol-2-one has a molecular weight of 420.69 g/mol, XLogP of 4.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[[2-(3-chlorophenyl)-1,3-dioxolan-2-yl]methylidene]-4-methyl-1H-indol-2-one is sourced from PubChem (CID 57003392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).