7-bromo-1-pent-3-ynylindole-2,3-dione

C13H10BrNO2 — CID 104808154

IUPAC7-bromo-1-pent-3-ynylindole-2,3-dione
SMILESCC#CCCN1C(=O)C(=O)c2cccc(Br)c21
InChIInChI=1S/C13H10BrNO2/c1-2-3-4-8-15-11-9(12(16)13(15)17)6-5-7-10(11)14/h5-7H,4,8H2,1H3
InChIKeyFSEXJYVWNOAOCN-UHFFFAOYSA-N
MW292.13 g/mol
LogP2.39
Rot. Bonds2

About 7-bromo-1-pent-3-ynylindole-2,3-dione

7-bromo-1-pent-3-ynylindole-2,3-dione (PubChem CID 104808154) has the molecular formula C13H10BrNO2 and a molecular weight of 292.13 g/mol. Its IUPAC name is 7-bromo-1-pent-3-ynylindole-2,3-dione.

Molecular Properties

Compound Name7-bromo-1-pent-3-ynylindole-2,3-dione
PubChem CID104808154
Molecular FormulaC13H10BrNO2
Molecular Weight292.13 g/mol
Exact Mass290.99
IUPAC Name7-bromo-1-pent-3-ynylindole-2,3-dione
SMILESCC#CCCN1C(=O)C(=O)c2cccc(Br)c21
InChIInChI=1S/C13H10BrNO2/c1-2-3-4-8-15-11-9(12(16)13(15)17)6-5-7-10(11)14/h5-7H,4,8H2,1H3
InChIKeyFSEXJYVWNOAOCN-UHFFFAOYSA-N
XLogP2.39
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.13
LogP ≤ 52.39
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 7-bromo-1-pent-3-ynylindole-2,3-dione?
The IUPAC name of 7-bromo-1-pent-3-ynylindole-2,3-dione (CID 104808154) is 7-bromo-1-pent-3-ynylindole-2,3-dione.
What is the SMILES notation for 7-bromo-1-pent-3-ynylindole-2,3-dione?
The canonical SMILES for 7-bromo-1-pent-3-ynylindole-2,3-dione is CC#CCCN1C(=O)C(=O)c2cccc(Br)c21.
What is the InChIKey of 7-bromo-1-pent-3-ynylindole-2,3-dione?
The InChIKey is FSEXJYVWNOAOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNO2/c1-2-3-4-8-15-11-9(12(16)13(15)17)6-5-7-10(11)14/h5-7H,4,8H2,1H3.
What are the key properties of 7-bromo-1-pent-3-ynylindole-2,3-dione?
7-bromo-1-pent-3-ynylindole-2,3-dione has a molecular weight of 292.13 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-pent-3-ynylindole-2,3-dione is sourced from PubChem (CID 104808154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).