4-bromo-1-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]indole-2,3-dione

C20H17BrN2O2 — CID 34853456

IUPAC4-bromo-1-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]indole-2,3-dione
SMILESO=C1C(=O)N(CN2CC=C(c3ccccc3)CC2)c2cccc(Br)c21
InChIInChI=1S/C20H17BrN2O2/c21-16-7-4-8-17-18(16)19(24)20(25)23(17)13-22-11-9-15(10-12-22)14-5-2-1-3-6-14/h1-9H,10-13H2
InChIKeyCECKQUKTJGYUBB-UHFFFAOYSA-N
MW397.27 g/mol
LogP3.73
Rot. Bonds3

About 4-bromo-1-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]indole-2,3-dione

4-bromo-1-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]indole-2,3-dione (PubChem CID 34853456) has the molecular formula C20H17BrN2O2 and a molecular weight of 397.27 g/mol. Its IUPAC name is 4-bromo-1-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]indole-2,3-dione.

Molecular Properties

Compound Name4-bromo-1-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]indole-2,3-dione
PubChem CID34853456
Molecular FormulaC20H17BrN2O2
Molecular Weight397.27 g/mol
Exact Mass396.05
IUPAC Name4-bromo-1-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]indole-2,3-dione
SMILESO=C1C(=O)N(CN2CC=C(c3ccccc3)CC2)c2cccc(Br)c21
InChIInChI=1S/C20H17BrN2O2/c21-16-7-4-8-17-18(16)19(24)20(25)23(17)13-22-11-9-15(10-12-22)14-5-2-1-3-6-14/h1-9H,10-13H2
InChIKeyCECKQUKTJGYUBB-UHFFFAOYSA-N
XLogP3.73
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.27
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-bromo-1-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]indole-2,3-dione 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 4-bromo-1-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]indole-2,3-dione?
The IUPAC name of 4-bromo-1-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]indole-2,3-dione (CID 34853456) is 4-bromo-1-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]indole-2,3-dione.
What is the SMILES notation for 4-bromo-1-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]indole-2,3-dione?
The canonical SMILES for 4-bromo-1-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]indole-2,3-dione is O=C1C(=O)N(CN2CC=C(c3ccccc3)CC2)c2cccc(Br)c21.
What is the InChIKey of 4-bromo-1-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]indole-2,3-dione?
The InChIKey is CECKQUKTJGYUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2O2/c21-16-7-4-8-17-18(16)19(24)20(25)23(17)13-22-11-9-15(10-12-22)14-5-2-1-3-6-14/h1-9H,10-13H2.
What are the key properties of 4-bromo-1-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]indole-2,3-dione?
4-bromo-1-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]indole-2,3-dione has a molecular weight of 397.27 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]indole-2,3-dione is sourced from PubChem (CID 34853456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).