1-[(3,5-dichloro-2-pyridinyl)methyl]-3,3-difluoro-4-[(1S)-1-hydroxyethyl]indol-2-one

C16H12Cl2F2N2O2 — CID 121361827

IUPAC1-[(3,5-dichloro-2-pyridinyl)methyl]-3,3-difluoro-4-[(1S)-1-hydroxyethyl]indol-2-one
SMILESC[C@H](O)c1cccc2c1C(F)(F)C(=O)N2Cc1ncc(Cl)cc1Cl
InChIInChI=1S/C16H12Cl2F2N2O2/c1-8(23)10-3-2-4-13-14(10)16(19,20)15(24)22(13)7-12-11(18)5-9(17)6-21-12/h2-6,8,23H,7H2,1H3/t8-/m0/s1
InChIKeyOCBJFFJKUNXJSG-QMMMGPOBSA-N
MW373.19 g/mol
LogP4.08
Rot. Bonds3

About 1-[(3,5-dichloro-2-pyridinyl)methyl]-3,3-difluoro-4-[(1S)-1-hydroxyethyl]indol-2-one

1-[(3,5-dichloro-2-pyridinyl)methyl]-3,3-difluoro-4-[(1S)-1-hydroxyethyl]indol-2-one (PubChem CID 121361827) has the molecular formula C16H12Cl2F2N2O2 and a molecular weight of 373.19 g/mol. Its IUPAC name is 1-[(3,5-dichloro-2-pyridinyl)methyl]-3,3-difluoro-4-[(1S)-1-hydroxyethyl]indol-2-one.

Molecular Properties

Compound Name1-[(3,5-dichloro-2-pyridinyl)methyl]-3,3-difluoro-4-[(1S)-1-hydroxyethyl]indol-2-one
PubChem CID121361827
Molecular FormulaC16H12Cl2F2N2O2
Molecular Weight373.19 g/mol
Exact Mass372.02
IUPAC Name1-[(3,5-dichloro-2-pyridinyl)methyl]-3,3-difluoro-4-[(1S)-1-hydroxyethyl]indol-2-one
SMILESC[C@H](O)c1cccc2c1C(F)(F)C(=O)N2Cc1ncc(Cl)cc1Cl
InChIInChI=1S/C16H12Cl2F2N2O2/c1-8(23)10-3-2-4-13-14(10)16(19,20)15(24)22(13)7-12-11(18)5-9(17)6-21-12/h2-6,8,23H,7H2,1H3/t8-/m0/s1
InChIKeyOCBJFFJKUNXJSG-QMMMGPOBSA-N
XLogP4.08
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.19
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dichloro-2-pyridinyl)methyl]-3,3-difluoro-4-[(1S)-1-hydroxyethyl]indol-2-one?
The IUPAC name of 1-[(3,5-dichloro-2-pyridinyl)methyl]-3,3-difluoro-4-[(1S)-1-hydroxyethyl]indol-2-one (CID 121361827) is 1-[(3,5-dichloro-2-pyridinyl)methyl]-3,3-difluoro-4-[(1S)-1-hydroxyethyl]indol-2-one.
What is the SMILES notation for 1-[(3,5-dichloro-2-pyridinyl)methyl]-3,3-difluoro-4-[(1S)-1-hydroxyethyl]indol-2-one?
The canonical SMILES for 1-[(3,5-dichloro-2-pyridinyl)methyl]-3,3-difluoro-4-[(1S)-1-hydroxyethyl]indol-2-one is C[C@H](O)c1cccc2c1C(F)(F)C(=O)N2Cc1ncc(Cl)cc1Cl.
What is the InChIKey of 1-[(3,5-dichloro-2-pyridinyl)methyl]-3,3-difluoro-4-[(1S)-1-hydroxyethyl]indol-2-one?
The InChIKey is OCBJFFJKUNXJSG-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H12Cl2F2N2O2/c1-8(23)10-3-2-4-13-14(10)16(19,20)15(24)22(13)7-12-11(18)5-9(17)6-21-12/h2-6,8,23H,7H2,1H3/t8-/m0/s1.
What are the key properties of 1-[(3,5-dichloro-2-pyridinyl)methyl]-3,3-difluoro-4-[(1S)-1-hydroxyethyl]indol-2-one?
1-[(3,5-dichloro-2-pyridinyl)methyl]-3,3-difluoro-4-[(1S)-1-hydroxyethyl]indol-2-one has a molecular weight of 373.19 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dichloro-2-pyridinyl)methyl]-3,3-difluoro-4-[(1S)-1-hydroxyethyl]indol-2-one is sourced from PubChem (CID 121361827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).