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

C16H12BrF3N2O2 — CID 121361880

IUPAC1-[(4-bromo-5-fluoro-2-pyridinyl)methyl]-3,3-difluoro-4-[(1S)-1-hydroxyethyl]indol-2-one
SMILESC[C@H](O)c1cccc2c1C(F)(F)C(=O)N2Cc1cc(Br)c(F)cn1
InChIInChI=1S/C16H12BrF3N2O2/c1-8(23)10-3-2-4-13-14(10)16(19,20)15(24)22(13)7-9-5-11(17)12(18)6-21-9/h2-6,8,23H,7H2,1H3/t8-/m0/s1
InChIKeyAXWKEFHISXWARI-QMMMGPOBSA-N
MW401.18 g/mol
LogP3.68
Rot. Bonds3

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

1-[(4-bromo-5-fluoro-2-pyridinyl)methyl]-3,3-difluoro-4-[(1S)-1-hydroxyethyl]indol-2-one (PubChem CID 121361880) has the molecular formula C16H12BrF3N2O2 and a molecular weight of 401.18 g/mol. Its IUPAC name is 1-[(4-bromo-5-fluoro-2-pyridinyl)methyl]-3,3-difluoro-4-[(1S)-1-hydroxyethyl]indol-2-one.

Molecular Properties

Compound Name1-[(4-bromo-5-fluoro-2-pyridinyl)methyl]-3,3-difluoro-4-[(1S)-1-hydroxyethyl]indol-2-one
PubChem CID121361880
Molecular FormulaC16H12BrF3N2O2
Molecular Weight401.18 g/mol
Exact Mass400.00
IUPAC Name1-[(4-bromo-5-fluoro-2-pyridinyl)methyl]-3,3-difluoro-4-[(1S)-1-hydroxyethyl]indol-2-one
SMILESC[C@H](O)c1cccc2c1C(F)(F)C(=O)N2Cc1cc(Br)c(F)cn1
InChIInChI=1S/C16H12BrF3N2O2/c1-8(23)10-3-2-4-13-14(10)16(19,20)15(24)22(13)7-9-5-11(17)12(18)6-21-9/h2-6,8,23H,7H2,1H3/t8-/m0/s1
InChIKeyAXWKEFHISXWARI-QMMMGPOBSA-N
XLogP3.68
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.18
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-5-fluoro-2-pyridinyl)methyl]-3,3-difluoro-4-[(1S)-1-hydroxyethyl]indol-2-one?
The IUPAC name of 1-[(4-bromo-5-fluoro-2-pyridinyl)methyl]-3,3-difluoro-4-[(1S)-1-hydroxyethyl]indol-2-one (CID 121361880) is 1-[(4-bromo-5-fluoro-2-pyridinyl)methyl]-3,3-difluoro-4-[(1S)-1-hydroxyethyl]indol-2-one.
What is the SMILES notation for 1-[(4-bromo-5-fluoro-2-pyridinyl)methyl]-3,3-difluoro-4-[(1S)-1-hydroxyethyl]indol-2-one?
The canonical SMILES for 1-[(4-bromo-5-fluoro-2-pyridinyl)methyl]-3,3-difluoro-4-[(1S)-1-hydroxyethyl]indol-2-one is C[C@H](O)c1cccc2c1C(F)(F)C(=O)N2Cc1cc(Br)c(F)cn1.
What is the InChIKey of 1-[(4-bromo-5-fluoro-2-pyridinyl)methyl]-3,3-difluoro-4-[(1S)-1-hydroxyethyl]indol-2-one?
The InChIKey is AXWKEFHISXWARI-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H12BrF3N2O2/c1-8(23)10-3-2-4-13-14(10)16(19,20)15(24)22(13)7-9-5-11(17)12(18)6-21-9/h2-6,8,23H,7H2,1H3/t8-/m0/s1.
What are the key properties of 1-[(4-bromo-5-fluoro-2-pyridinyl)methyl]-3,3-difluoro-4-[(1S)-1-hydroxyethyl]indol-2-one?
1-[(4-bromo-5-fluoro-2-pyridinyl)methyl]-3,3-difluoro-4-[(1S)-1-hydroxyethyl]indol-2-one has a molecular weight of 401.18 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-5-fluoro-2-pyridinyl)methyl]-3,3-difluoro-4-[(1S)-1-hydroxyethyl]indol-2-one is sourced from PubChem (CID 121361880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).