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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).