1-[(6-chloro-2-pyridinyl)methyl]-3,3-difluoro-4-(hydroxymethyl)indol-2-one

C15H11ClF2N2O2 — CID 121361826

IUPAC1-[(6-chloro-2-pyridinyl)methyl]-3,3-difluoro-4-(hydroxymethyl)indol-2-one
SMILESO=C1N(Cc2cccc(Cl)n2)c2cccc(CO)c2C1(F)F
InChIInChI=1S/C15H11ClF2N2O2/c16-12-6-2-4-10(19-12)7-20-11-5-1-3-9(8-21)13(11)15(17,18)14(20)22/h1-6,21H,7-8H2
InChIKeyUKXHSHODZLKKGU-UHFFFAOYSA-N
MW324.71 g/mol
LogP2.87
Rot. Bonds3

About 1-[(6-chloro-2-pyridinyl)methyl]-3,3-difluoro-4-(hydroxymethyl)indol-2-one

1-[(6-chloro-2-pyridinyl)methyl]-3,3-difluoro-4-(hydroxymethyl)indol-2-one (PubChem CID 121361826) has the molecular formula C15H11ClF2N2O2 and a molecular weight of 324.71 g/mol. Its IUPAC name is 1-[(6-chloro-2-pyridinyl)methyl]-3,3-difluoro-4-(hydroxymethyl)indol-2-one.

Molecular Properties

Compound Name1-[(6-chloro-2-pyridinyl)methyl]-3,3-difluoro-4-(hydroxymethyl)indol-2-one
PubChem CID121361826
Molecular FormulaC15H11ClF2N2O2
Molecular Weight324.71 g/mol
Exact Mass324.05
IUPAC Name1-[(6-chloro-2-pyridinyl)methyl]-3,3-difluoro-4-(hydroxymethyl)indol-2-one
SMILESO=C1N(Cc2cccc(Cl)n2)c2cccc(CO)c2C1(F)F
InChIInChI=1S/C15H11ClF2N2O2/c16-12-6-2-4-10(19-12)7-20-11-5-1-3-9(8-21)13(11)15(17,18)14(20)22/h1-6,21H,7-8H2
InChIKeyUKXHSHODZLKKGU-UHFFFAOYSA-N
XLogP2.87
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.71
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(6-chloro-2-pyridinyl)methyl]-3,3-difluoro-4-(hydroxymethyl)indol-2-one?
The IUPAC name of 1-[(6-chloro-2-pyridinyl)methyl]-3,3-difluoro-4-(hydroxymethyl)indol-2-one (CID 121361826) is 1-[(6-chloro-2-pyridinyl)methyl]-3,3-difluoro-4-(hydroxymethyl)indol-2-one.
What is the SMILES notation for 1-[(6-chloro-2-pyridinyl)methyl]-3,3-difluoro-4-(hydroxymethyl)indol-2-one?
The canonical SMILES for 1-[(6-chloro-2-pyridinyl)methyl]-3,3-difluoro-4-(hydroxymethyl)indol-2-one is O=C1N(Cc2cccc(Cl)n2)c2cccc(CO)c2C1(F)F.
What is the InChIKey of 1-[(6-chloro-2-pyridinyl)methyl]-3,3-difluoro-4-(hydroxymethyl)indol-2-one?
The InChIKey is UKXHSHODZLKKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF2N2O2/c16-12-6-2-4-10(19-12)7-20-11-5-1-3-9(8-21)13(11)15(17,18)14(20)22/h1-6,21H,7-8H2.
What are the key properties of 1-[(6-chloro-2-pyridinyl)methyl]-3,3-difluoro-4-(hydroxymethyl)indol-2-one?
1-[(6-chloro-2-pyridinyl)methyl]-3,3-difluoro-4-(hydroxymethyl)indol-2-one has a molecular weight of 324.71 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-2-pyridinyl)methyl]-3,3-difluoro-4-(hydroxymethyl)indol-2-one is sourced from PubChem (CID 121361826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).