3,3-difluoro-1-(quinolin-3-ylmethyl)-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]indol-2-one

C20H13F5N2O2 — CID 121361860

IUPAC3,3-difluoro-1-(quinolin-3-ylmethyl)-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]indol-2-one
SMILESO=C1N(Cc2cnc3ccccc3c2)c2cccc([C@@H](O)C(F)(F)F)c2C1(F)F
InChIInChI=1S/C20H13F5N2O2/c21-19(22)16-13(17(28)20(23,24)25)5-3-7-15(16)27(18(19)29)10-11-8-12-4-1-2-6-14(12)26-9-11/h1-9,17,28H,10H2/t17-/m1/s1
InChIKeyXYAFOUIQHUWINP-QGZVFWFLSA-N
MW408.33 g/mol
LogP4.47
Rot. Bonds3

About 3,3-difluoro-1-(quinolin-3-ylmethyl)-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]indol-2-one

3,3-difluoro-1-(quinolin-3-ylmethyl)-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]indol-2-one (PubChem CID 121361860) has the molecular formula C20H13F5N2O2 and a molecular weight of 408.33 g/mol. Its IUPAC name is 3,3-difluoro-1-(quinolin-3-ylmethyl)-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]indol-2-one.

Molecular Properties

Compound Name3,3-difluoro-1-(quinolin-3-ylmethyl)-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]indol-2-one
PubChem CID121361860
Molecular FormulaC20H13F5N2O2
Molecular Weight408.33 g/mol
Exact Mass408.09
IUPAC Name3,3-difluoro-1-(quinolin-3-ylmethyl)-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]indol-2-one
SMILESO=C1N(Cc2cnc3ccccc3c2)c2cccc([C@@H](O)C(F)(F)F)c2C1(F)F
InChIInChI=1S/C20H13F5N2O2/c21-19(22)16-13(17(28)20(23,24)25)5-3-7-15(16)27(18(19)29)10-11-8-12-4-1-2-6-14(12)26-9-11/h1-9,17,28H,10H2/t17-/m1/s1
InChIKeyXYAFOUIQHUWINP-QGZVFWFLSA-N
XLogP4.47
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.33
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3,3-difluoro-1-(quinolin-3-ylmethyl)-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]indol-2-one with MolForge

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Related Compounds

3,3-difluoro-1-[[5-(triazol-2-yl)-3-pyridinyl]methyl]-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]indol-2-one
CID 121361899
1-[(6-chloro-3-pyridinyl)methyl]-3,3-difluoro-4-[(1S)-1-hydroxyethyl]indol-2-one
CID 121361823
5-chloro-1-[(5-chloro-3-pyridinyl)methyl]-3,3-difluoro-4-(2,2,2-trifluoro-1-hydroxyethyl)indol-2-one
CID 121386292
1-[(5-cyclopropyl-3-pyridinyl)methyl]-3,3-difluoro-4-[(1S)-1-hydroxyethyl]indol-2-one
CID 121361851
3,3-difluoro-4-[(1S)-1-hydroxyethyl]-1-[[5-(trifluoromethyl)-2-pyridinyl]methyl]indol-2-one
CID 121362070
4-(2,2-difluoro-1-hydroxyethyl)-3,3-difluoro-1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]indol-2-one
CID 121386305
4-(2,2-difluoro-1-hydroxyethyl)-3,3-difluoro-1-[(5-fluoro-2-pyridinyl)methyl]indol-2-one
CID 121362099
3,3-difluoro-1-[(5-fluoro-4-methoxy-2-pyridinyl)methyl]-4-[(1S)-1-hydroxyethyl]indol-2-one
CID 121361942
2-[[3,3-difluoro-4-[(1S)-1-hydroxyethyl]-2-oxoindol-1-yl]methyl]-5-fluoropyridine-3-carbonitrile
CID 121361929
1-[[4-(difluoromethyl)-2-pyridinyl]methyl]-3,3-difluoro-4-[(1S)-1-hydroxyethyl]indol-2-one
CID 121361889
6-[[3,3-difluoro-4-[(1S)-1-hydroxyethyl]-2-oxoindol-1-yl]methyl]pyridine-3-carbonitrile
CID 121362151
CID 140721060
CID 140721060

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-(quinolin-3-ylmethyl)-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]indol-2-one?
The IUPAC name of 3,3-difluoro-1-(quinolin-3-ylmethyl)-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]indol-2-one (CID 121361860) is 3,3-difluoro-1-(quinolin-3-ylmethyl)-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]indol-2-one.
What is the SMILES notation for 3,3-difluoro-1-(quinolin-3-ylmethyl)-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]indol-2-one?
The canonical SMILES for 3,3-difluoro-1-(quinolin-3-ylmethyl)-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]indol-2-one is O=C1N(Cc2cnc3ccccc3c2)c2cccc([C@@H](O)C(F)(F)F)c2C1(F)F.
What is the InChIKey of 3,3-difluoro-1-(quinolin-3-ylmethyl)-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]indol-2-one?
The InChIKey is XYAFOUIQHUWINP-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H13F5N2O2/c21-19(22)16-13(17(28)20(23,24)25)5-3-7-15(16)27(18(19)29)10-11-8-12-4-1-2-6-14(12)26-9-11/h1-9,17,28H,10H2/t17-/m1/s1.
What are the key properties of 3,3-difluoro-1-(quinolin-3-ylmethyl)-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]indol-2-one?
3,3-difluoro-1-(quinolin-3-ylmethyl)-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]indol-2-one has a molecular weight of 408.33 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-(quinolin-3-ylmethyl)-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]indol-2-one is sourced from PubChem (CID 121361860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).