(2S)-2-[1-(3,4-difluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-N-methylpropanamide

C20H16F4N2O3 — CID 69488214

IUPAC(2S)-2-[1-(3,4-difluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-N-methylpropanamide
SMILESCNC(=O)[C@@H](C)c1c(C)n(C(=O)c2ccc(F)c(F)c2)c2cc(F)c(O)c(F)c12
InChIInChI=1S/C20H16F4N2O3/c1-8(19(28)25-3)15-9(2)26(14-7-13(23)18(27)17(24)16(14)15)20(29)10-4-5-11(21)12(22)6-10/h4-8,27H,1-3H3,(H,25,28)/t8-/m0/s1
InChIKeySYAHETWVTXTWKX-QMMMGPOBSA-N
MW408.35 g/mol
LogP3.75
Rot. Bonds3

About (2S)-2-[1-(3,4-difluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-N-methylpropanamide

(2S)-2-[1-(3,4-difluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-N-methylpropanamide (PubChem CID 69488214) has the molecular formula C20H16F4N2O3 and a molecular weight of 408.35 g/mol. Its IUPAC name is (2S)-2-[1-(3,4-difluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-2-[1-(3,4-difluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-N-methylpropanamide
PubChem CID69488214
Molecular FormulaC20H16F4N2O3
Molecular Weight408.35 g/mol
Exact Mass408.11
IUPAC Name(2S)-2-[1-(3,4-difluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-N-methylpropanamide
SMILESCNC(=O)[C@@H](C)c1c(C)n(C(=O)c2ccc(F)c(F)c2)c2cc(F)c(O)c(F)c12
InChIInChI=1S/C20H16F4N2O3/c1-8(19(28)25-3)15-9(2)26(14-7-13(23)18(27)17(24)16(14)15)20(29)10-4-5-11(21)12(22)6-10/h4-8,27H,1-3H3,(H,25,28)/t8-/m0/s1
InChIKeySYAHETWVTXTWKX-QMMMGPOBSA-N
XLogP3.75
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.35
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[1-(3,4-difluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-N-methylpropanamide with MolForge

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Related Compounds

(2R)-2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-N-methylpropanamide
CID 69487605
(2R)-2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-N-methylpropanamide
CID 69485069
(2R)-2-[4,6-difluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-N-methylpropanamide
CID 69485491
(2R)-2-[1-(4-chloro-3-fluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]propanoic acid
CID 69487975
2-[1-(3,4-difluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetic acid
CID 59029135
[(2R)-butan-2-yl] 2-[1-(3,4-difluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetate
CID 158982314
(2R)-2-[1-(4-chloro-3-fluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-N-(hydroxymethyl)propanamide
CID 69488633
(2S)-2-[1-(4-chloro-3-fluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-N-(hydroxymethyl)propanamide
CID 69488635
2-[1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoic acid
CID 59029121
3-[[(2S)-2-[1-(3,4-difluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoyl]amino]propanoic acid
CID 69487453
methyl 2-[1-(4-chlorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]propanoate
CID 91420812
(2R)-2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-N-(hydroxymethyl)propanamide
CID 69485260

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(3,4-difluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-N-methylpropanamide?
The IUPAC name of (2S)-2-[1-(3,4-difluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-N-methylpropanamide (CID 69488214) is (2S)-2-[1-(3,4-difluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-N-methylpropanamide.
What is the SMILES notation for (2S)-2-[1-(3,4-difluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-N-methylpropanamide?
The canonical SMILES for (2S)-2-[1-(3,4-difluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-N-methylpropanamide is CNC(=O)[C@@H](C)c1c(C)n(C(=O)c2ccc(F)c(F)c2)c2cc(F)c(O)c(F)c12.
What is the InChIKey of (2S)-2-[1-(3,4-difluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-N-methylpropanamide?
The InChIKey is SYAHETWVTXTWKX-QMMMGPOBSA-N. The full InChI is InChI=1S/C20H16F4N2O3/c1-8(19(28)25-3)15-9(2)26(14-7-13(23)18(27)17(24)16(14)15)20(29)10-4-5-11(21)12(22)6-10/h4-8,27H,1-3H3,(H,25,28)/t8-/m0/s1.
What are the key properties of (2S)-2-[1-(3,4-difluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-N-methylpropanamide?
(2S)-2-[1-(3,4-difluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-N-methylpropanamide has a molecular weight of 408.35 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(3,4-difluorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-N-methylpropanamide is sourced from PubChem (CID 69488214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).