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

C16H13ClF2N2O2 — CID 121361838

IUPAC1-[(2-chloro-4-pyridinyl)methyl]-3,3-difluoro-4-[(1S)-1-hydroxyethyl]indol-2-one
SMILESC[C@H](O)c1cccc2c1C(F)(F)C(=O)N2Cc1ccnc(Cl)c1
InChIInChI=1S/C16H13ClF2N2O2/c1-9(22)11-3-2-4-12-14(11)16(18,19)15(23)21(12)8-10-5-6-20-13(17)7-10/h2-7,9,22H,8H2,1H3/t9-/m0/s1
InChIKeyFVHFUPHLHYOHEC-VIFPVBQESA-N
MW338.74 g/mol
LogP3.43
Rot. Bonds3

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

1-[(2-chloro-4-pyridinyl)methyl]-3,3-difluoro-4-[(1S)-1-hydroxyethyl]indol-2-one (PubChem CID 121361838) has the molecular formula C16H13ClF2N2O2 and a molecular weight of 338.74 g/mol. Its IUPAC name is 1-[(2-chloro-4-pyridinyl)methyl]-3,3-difluoro-4-[(1S)-1-hydroxyethyl]indol-2-one.

Molecular Properties

Compound Name1-[(2-chloro-4-pyridinyl)methyl]-3,3-difluoro-4-[(1S)-1-hydroxyethyl]indol-2-one
PubChem CID121361838
Molecular FormulaC16H13ClF2N2O2
Molecular Weight338.74 g/mol
Exact Mass338.06
IUPAC Name1-[(2-chloro-4-pyridinyl)methyl]-3,3-difluoro-4-[(1S)-1-hydroxyethyl]indol-2-one
SMILESC[C@H](O)c1cccc2c1C(F)(F)C(=O)N2Cc1ccnc(Cl)c1
InChIInChI=1S/C16H13ClF2N2O2/c1-9(22)11-3-2-4-12-14(11)16(18,19)15(23)21(12)8-10-5-6-20-13(17)7-10/h2-7,9,22H,8H2,1H3/t9-/m0/s1
InChIKeyFVHFUPHLHYOHEC-VIFPVBQESA-N
XLogP3.43
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.74
LogP ≤ 53.43
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-[(2-chloro-4-pyridinyl)methyl]-3,3-difluoro-4-[(1S)-1-hydroxyethyl]indol-2-one?
The IUPAC name of 1-[(2-chloro-4-pyridinyl)methyl]-3,3-difluoro-4-[(1S)-1-hydroxyethyl]indol-2-one (CID 121361838) is 1-[(2-chloro-4-pyridinyl)methyl]-3,3-difluoro-4-[(1S)-1-hydroxyethyl]indol-2-one.
What is the SMILES notation for 1-[(2-chloro-4-pyridinyl)methyl]-3,3-difluoro-4-[(1S)-1-hydroxyethyl]indol-2-one?
The canonical SMILES for 1-[(2-chloro-4-pyridinyl)methyl]-3,3-difluoro-4-[(1S)-1-hydroxyethyl]indol-2-one is C[C@H](O)c1cccc2c1C(F)(F)C(=O)N2Cc1ccnc(Cl)c1.
What is the InChIKey of 1-[(2-chloro-4-pyridinyl)methyl]-3,3-difluoro-4-[(1S)-1-hydroxyethyl]indol-2-one?
The InChIKey is FVHFUPHLHYOHEC-VIFPVBQESA-N. The full InChI is InChI=1S/C16H13ClF2N2O2/c1-9(22)11-3-2-4-12-14(11)16(18,19)15(23)21(12)8-10-5-6-20-13(17)7-10/h2-7,9,22H,8H2,1H3/t9-/m0/s1.
What are the key properties of 1-[(2-chloro-4-pyridinyl)methyl]-3,3-difluoro-4-[(1S)-1-hydroxyethyl]indol-2-one?
1-[(2-chloro-4-pyridinyl)methyl]-3,3-difluoro-4-[(1S)-1-hydroxyethyl]indol-2-one has a molecular weight of 338.74 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-pyridinyl)methyl]-3,3-difluoro-4-[(1S)-1-hydroxyethyl]indol-2-one is sourced from PubChem (CID 121361838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).