1-[(2-chloro-3-pyridinyl)methyl]benzo[cd]indol-2-one

C17H11ClN2O — CID 62471682

IUPAC1-[(2-chloro-3-pyridinyl)methyl]benzo[cd]indol-2-one
SMILESO=C1c2cccc3cccc(c23)N1Cc1cccnc1Cl
InChIInChI=1S/C17H11ClN2O/c18-16-12(6-3-9-19-16)10-20-14-8-2-5-11-4-1-7-13(15(11)14)17(20)21/h1-9H,10H2
InChIKeyDCGPMAPQIJNWRT-UHFFFAOYSA-N
MW294.74 g/mol
LogP4.05
Rot. Bonds2

About 1-[(2-chloro-3-pyridinyl)methyl]benzo[cd]indol-2-one

1-[(2-chloro-3-pyridinyl)methyl]benzo[cd]indol-2-one (PubChem CID 62471682) has the molecular formula C17H11ClN2O and a molecular weight of 294.74 g/mol. Its IUPAC name is 1-[(2-chloro-3-pyridinyl)methyl]benzo[cd]indol-2-one.

Molecular Properties

Compound Name1-[(2-chloro-3-pyridinyl)methyl]benzo[cd]indol-2-one
PubChem CID62471682
Molecular FormulaC17H11ClN2O
Molecular Weight294.74 g/mol
Exact Mass294.06
IUPAC Name1-[(2-chloro-3-pyridinyl)methyl]benzo[cd]indol-2-one
SMILESO=C1c2cccc3cccc(c23)N1Cc1cccnc1Cl
InChIInChI=1S/C17H11ClN2O/c18-16-12(6-3-9-19-16)10-20-14-8-2-5-11-4-1-7-13(15(11)14)17(20)21/h1-9H,10H2
InChIKeyDCGPMAPQIJNWRT-UHFFFAOYSA-N
XLogP4.05
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-3-pyridinyl)methyl]benzo[cd]indol-2-one?
The IUPAC name of 1-[(2-chloro-3-pyridinyl)methyl]benzo[cd]indol-2-one (CID 62471682) is 1-[(2-chloro-3-pyridinyl)methyl]benzo[cd]indol-2-one.
What is the SMILES notation for 1-[(2-chloro-3-pyridinyl)methyl]benzo[cd]indol-2-one?
The canonical SMILES for 1-[(2-chloro-3-pyridinyl)methyl]benzo[cd]indol-2-one is O=C1c2cccc3cccc(c23)N1Cc1cccnc1Cl.
What is the InChIKey of 1-[(2-chloro-3-pyridinyl)methyl]benzo[cd]indol-2-one?
The InChIKey is DCGPMAPQIJNWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN2O/c18-16-12(6-3-9-19-16)10-20-14-8-2-5-11-4-1-7-13(15(11)14)17(20)21/h1-9H,10H2.
What are the key properties of 1-[(2-chloro-3-pyridinyl)methyl]benzo[cd]indol-2-one?
1-[(2-chloro-3-pyridinyl)methyl]benzo[cd]indol-2-one has a molecular weight of 294.74 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-3-pyridinyl)methyl]benzo[cd]indol-2-one is sourced from PubChem (CID 62471682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).