(3Z)-5-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1-methylindol-2-one

C18H14BrNO3 — CID 2128330

IUPAC(3Z)-5-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1-methylindol-2-one
SMILESCN1C(=O)/C(=C\c2ccc3c(c2)OCCO3)c2cc(Br)ccc21
InChIInChI=1S/C18H14BrNO3/c1-20-15-4-3-12(19)10-13(15)14(18(20)21)8-11-2-5-16-17(9-11)23-7-6-22-16/h2-5,8-10H,6-7H2,1H3/b14-8-
InChIKeyCTCSMNOXAWXHHK-ZSOIEALJSA-N
MW372.22 g/mol
LogP3.74
Rot. Bonds1

About (3Z)-5-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1-methylindol-2-one

(3Z)-5-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1-methylindol-2-one (PubChem CID 2128330) has the molecular formula C18H14BrNO3 and a molecular weight of 372.22 g/mol. Its IUPAC name is (3Z)-5-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1-methylindol-2-one.

Molecular Properties

Compound Name(3Z)-5-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1-methylindol-2-one
PubChem CID2128330
Molecular FormulaC18H14BrNO3
Molecular Weight372.22 g/mol
Exact Mass371.02
IUPAC Name(3Z)-5-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1-methylindol-2-one
SMILESCN1C(=O)/C(=C\c2ccc3c(c2)OCCO3)c2cc(Br)ccc21
InChIInChI=1S/C18H14BrNO3/c1-20-15-4-3-12(19)10-13(15)14(18(20)21)8-11-2-5-16-17(9-11)23-7-6-22-16/h2-5,8-10H,6-7H2,1H3/b14-8-
InChIKeyCTCSMNOXAWXHHK-ZSOIEALJSA-N
XLogP3.74
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.22
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3Z)-5-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1-methylindol-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 (3Z)-5-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1-methylindol-2-one?
The IUPAC name of (3Z)-5-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1-methylindol-2-one (CID 2128330) is (3Z)-5-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1-methylindol-2-one.
What is the SMILES notation for (3Z)-5-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1-methylindol-2-one?
The canonical SMILES for (3Z)-5-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1-methylindol-2-one is CN1C(=O)/C(=C\c2ccc3c(c2)OCCO3)c2cc(Br)ccc21.
What is the InChIKey of (3Z)-5-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1-methylindol-2-one?
The InChIKey is CTCSMNOXAWXHHK-ZSOIEALJSA-N. The full InChI is InChI=1S/C18H14BrNO3/c1-20-15-4-3-12(19)10-13(15)14(18(20)21)8-11-2-5-16-17(9-11)23-7-6-22-16/h2-5,8-10H,6-7H2,1H3/b14-8-.
What are the key properties of (3Z)-5-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1-methylindol-2-one?
(3Z)-5-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1-methylindol-2-one has a molecular weight of 372.22 g/mol, XLogP of 3.74, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1-methylindol-2-one is sourced from PubChem (CID 2128330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).