1-[(5-bromo-2-pyridinyl)methyl]benzo[cd]indol-2-one

C17H11BrN2O — CID 104809117

IUPAC1-[(5-bromo-2-pyridinyl)methyl]benzo[cd]indol-2-one
SMILESO=C1c2cccc3cccc(c23)N1Cc1ccc(Br)cn1
InChIInChI=1S/C17H11BrN2O/c18-12-7-8-13(19-9-12)10-20-15-6-2-4-11-3-1-5-14(16(11)15)17(20)21/h1-9H,10H2
InChIKeyMKXQXKGBOQXZSG-UHFFFAOYSA-N
MW339.19 g/mol
LogP4.16
Rot. Bonds2

About 1-[(5-bromo-2-pyridinyl)methyl]benzo[cd]indol-2-one

1-[(5-bromo-2-pyridinyl)methyl]benzo[cd]indol-2-one (PubChem CID 104809117) has the molecular formula C17H11BrN2O and a molecular weight of 339.19 g/mol. Its IUPAC name is 1-[(5-bromo-2-pyridinyl)methyl]benzo[cd]indol-2-one.

Molecular Properties

Compound Name1-[(5-bromo-2-pyridinyl)methyl]benzo[cd]indol-2-one
PubChem CID104809117
Molecular FormulaC17H11BrN2O
Molecular Weight339.19 g/mol
Exact Mass338.01
IUPAC Name1-[(5-bromo-2-pyridinyl)methyl]benzo[cd]indol-2-one
SMILESO=C1c2cccc3cccc(c23)N1Cc1ccc(Br)cn1
InChIInChI=1S/C17H11BrN2O/c18-12-7-8-13(19-9-12)10-20-15-6-2-4-11-3-1-5-14(16(11)15)17(20)21/h1-9H,10H2
InChIKeyMKXQXKGBOQXZSG-UHFFFAOYSA-N
XLogP4.16
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-pyridinyl)methyl]benzo[cd]indol-2-one?
The IUPAC name of 1-[(5-bromo-2-pyridinyl)methyl]benzo[cd]indol-2-one (CID 104809117) is 1-[(5-bromo-2-pyridinyl)methyl]benzo[cd]indol-2-one.
What is the SMILES notation for 1-[(5-bromo-2-pyridinyl)methyl]benzo[cd]indol-2-one?
The canonical SMILES for 1-[(5-bromo-2-pyridinyl)methyl]benzo[cd]indol-2-one is O=C1c2cccc3cccc(c23)N1Cc1ccc(Br)cn1.
What is the InChIKey of 1-[(5-bromo-2-pyridinyl)methyl]benzo[cd]indol-2-one?
The InChIKey is MKXQXKGBOQXZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrN2O/c18-12-7-8-13(19-9-12)10-20-15-6-2-4-11-3-1-5-14(16(11)15)17(20)21/h1-9H,10H2.
What are the key properties of 1-[(5-bromo-2-pyridinyl)methyl]benzo[cd]indol-2-one?
1-[(5-bromo-2-pyridinyl)methyl]benzo[cd]indol-2-one has a molecular weight of 339.19 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-pyridinyl)methyl]benzo[cd]indol-2-one is sourced from PubChem (CID 104809117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).