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

C17H10BrNO2 — CID 62339531

IUPAC5-bromo-1-(3-phenylprop-2-ynyl)indole-2,3-dione
SMILESO=C1C(=O)N(CC#Cc2ccccc2)c2ccc(Br)cc21
InChIInChI=1S/C17H10BrNO2/c18-13-8-9-15-14(11-13)16(20)17(21)19(15)10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11H,10H2
InChIKeyPPFALGRYXLIHPQ-UHFFFAOYSA-N
MW340.18 g/mol
LogP3.03
Rot. Bonds1

About 5-bromo-1-(3-phenylprop-2-ynyl)indole-2,3-dione

5-bromo-1-(3-phenylprop-2-ynyl)indole-2,3-dione (PubChem CID 62339531) has the molecular formula C17H10BrNO2 and a molecular weight of 340.18 g/mol. Its IUPAC name is 5-bromo-1-(3-phenylprop-2-ynyl)indole-2,3-dione.

Molecular Properties

Compound Name5-bromo-1-(3-phenylprop-2-ynyl)indole-2,3-dione
PubChem CID62339531
Molecular FormulaC17H10BrNO2
Molecular Weight340.18 g/mol
Exact Mass338.99
IUPAC Name5-bromo-1-(3-phenylprop-2-ynyl)indole-2,3-dione
SMILESO=C1C(=O)N(CC#Cc2ccccc2)c2ccc(Br)cc21
InChIInChI=1S/C17H10BrNO2/c18-13-8-9-15-14(11-13)16(20)17(21)19(15)10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11H,10H2
InChIKeyPPFALGRYXLIHPQ-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'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(3-phenylprop-2-ynyl)indole-2,3-dione?
The IUPAC name of 5-bromo-1-(3-phenylprop-2-ynyl)indole-2,3-dione (CID 62339531) is 5-bromo-1-(3-phenylprop-2-ynyl)indole-2,3-dione.
What is the SMILES notation for 5-bromo-1-(3-phenylprop-2-ynyl)indole-2,3-dione?
The canonical SMILES for 5-bromo-1-(3-phenylprop-2-ynyl)indole-2,3-dione is O=C1C(=O)N(CC#Cc2ccccc2)c2ccc(Br)cc21.
What is the InChIKey of 5-bromo-1-(3-phenylprop-2-ynyl)indole-2,3-dione?
The InChIKey is PPFALGRYXLIHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrNO2/c18-13-8-9-15-14(11-13)16(20)17(21)19(15)10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11H,10H2.
What are the key properties of 5-bromo-1-(3-phenylprop-2-ynyl)indole-2,3-dione?
5-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 5-bromo-1-(3-phenylprop-2-ynyl)indole-2,3-dione is sourced from PubChem (CID 62339531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).