6-bromo-1-(3-phenylprop-2-ynyl)indole-2,3-dione

C17H10BrNO2 — CID 62339867

IUPAC6-bromo-1-(3-phenylprop-2-ynyl)indole-2,3-dione
SMILESO=C1C(=O)N(CC#Cc2ccccc2)c2cc(Br)ccc21
InChIInChI=1S/C17H10BrNO2/c18-13-8-9-14-15(11-13)19(17(21)16(14)20)10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11H,10H2
InChIKeyIBVBTVSFKQENDE-UHFFFAOYSA-N
MW340.18 g/mol
LogP3.03
Rot. Bonds1

About 6-bromo-1-(3-phenylprop-2-ynyl)indole-2,3-dione

6-bromo-1-(3-phenylprop-2-ynyl)indole-2,3-dione (PubChem CID 62339867) has the molecular formula C17H10BrNO2 and a molecular weight of 340.18 g/mol. Its IUPAC name is 6-bromo-1-(3-phenylprop-2-ynyl)indole-2,3-dione.

Molecular Properties

Compound Name6-bromo-1-(3-phenylprop-2-ynyl)indole-2,3-dione
PubChem CID62339867
Molecular FormulaC17H10BrNO2
Molecular Weight340.18 g/mol
Exact Mass338.99
IUPAC Name6-bromo-1-(3-phenylprop-2-ynyl)indole-2,3-dione
SMILESO=C1C(=O)N(CC#Cc2ccccc2)c2cc(Br)ccc21
InChIInChI=1S/C17H10BrNO2/c18-13-8-9-14-15(11-13)19(17(21)16(14)20)10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11H,10H2
InChIKeyIBVBTVSFKQENDE-UHFFFAOYSA-N
XLogP3.03
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-bromo-1-(3-phenylprop-2-ynyl)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

Related Compounds

5-bromo-1-(3-phenylprop-2-ynyl)indole-2,3-dione
CID 62339531
6-bromo-1-but-2-ynylindole-2,3-dione
CID 62309363
2-(3-phenylprop-2-ynyl)isoindole-1,3-dione
CID 808056
6-bromo-1-[(2-chlorophenyl)methyl]indole-2,3-dione
CID 29272245
4-(6-bromo-2,3-dioxoindol-1-yl)butanoic acid
CID 18072187
6-bromo-1-[(2-methoxyphenyl)methyl]indole-2,3-dione
CID 60711521
6-bromo-1-(cyclobutylmethyl)indole-2,3-dione
CID 65459439
6-bromo-1-(2-thiophen-2-ylethyl)indole-2,3-dione
CID 63774946
6-bromo-1-(4-methylpentyl)indole-2,3-dione
CID 83158009
6-bromo-1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]indole-2,3-dione
CID 62024815
6-bromo-1-(2-tert-butylsulfonylethyl)indole-2,3-dione
CID 106726046
2-(6-bromo-2,3-dioxoindol-1-yl)-N-(2-fluorophenyl)acetamide
CID 141415197

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-(3-phenylprop-2-ynyl)indole-2,3-dione?
The IUPAC name of 6-bromo-1-(3-phenylprop-2-ynyl)indole-2,3-dione (CID 62339867) is 6-bromo-1-(3-phenylprop-2-ynyl)indole-2,3-dione.
What is the SMILES notation for 6-bromo-1-(3-phenylprop-2-ynyl)indole-2,3-dione?
The canonical SMILES for 6-bromo-1-(3-phenylprop-2-ynyl)indole-2,3-dione is O=C1C(=O)N(CC#Cc2ccccc2)c2cc(Br)ccc21.
What is the InChIKey of 6-bromo-1-(3-phenylprop-2-ynyl)indole-2,3-dione?
The InChIKey is IBVBTVSFKQENDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrNO2/c18-13-8-9-14-15(11-13)19(17(21)16(14)20)10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11H,10H2.
What are the key properties of 6-bromo-1-(3-phenylprop-2-ynyl)indole-2,3-dione?
6-bromo-1-(3-phenylprop-2-ynyl)indole-2,3-dione has a molecular weight of 340.18 g/mol, XLogP of 3.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-(3-phenylprop-2-ynyl)indole-2,3-dione is sourced from PubChem (CID 62339867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).