(2S)-2-[6-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-N-(hydroxymethyl)propanamide

C21H18F4N2O5 — CID 69485163

IUPAC(2S)-2-[6-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-N-(hydroxymethyl)propanamide
SMILESCc1c([C@H](C)C(=O)NCO)c2cc(O)c(F)cc2n1C(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H18F4N2O5/c1-10(19(30)26-9-28)18-11(2)27(16-8-15(22)17(29)7-14(16)18)20(31)12-3-5-13(6-4-12)32-21(23,24)25/h3-8,10,28-29H,9H2,1-2H3,(H,26,30)/t10-/m0/s1
InChIKeyJOPQKIBSPZJPAA-JTQLQIEISA-N
MW454.38 g/mol
LogP3.55
Rot. Bonds5

About (2S)-2-[6-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-N-(hydroxymethyl)propanamide

(2S)-2-[6-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-N-(hydroxymethyl)propanamide (PubChem CID 69485163) has the molecular formula C21H18F4N2O5 and a molecular weight of 454.38 g/mol. Its IUPAC name is (2S)-2-[6-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-N-(hydroxymethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[6-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-N-(hydroxymethyl)propanamide
PubChem CID69485163
Molecular FormulaC21H18F4N2O5
Molecular Weight454.38 g/mol
Exact Mass454.12
IUPAC Name(2S)-2-[6-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-N-(hydroxymethyl)propanamide
SMILESCc1c([C@H](C)C(=O)NCO)c2cc(O)c(F)cc2n1C(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H18F4N2O5/c1-10(19(30)26-9-28)18-11(2)27(16-8-15(22)17(29)7-14(16)18)20(31)12-3-5-13(6-4-12)32-21(23,24)25/h3-8,10,28-29H,9H2,1-2H3,(H,26,30)/t10-/m0/s1
InChIKeyJOPQKIBSPZJPAA-JTQLQIEISA-N
XLogP3.55
TPSA100.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.38
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[6-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-N-(hydroxymethyl)propanamide?
The IUPAC name of (2S)-2-[6-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-N-(hydroxymethyl)propanamide (CID 69485163) is (2S)-2-[6-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-N-(hydroxymethyl)propanamide.
What is the SMILES notation for (2S)-2-[6-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-N-(hydroxymethyl)propanamide?
The canonical SMILES for (2S)-2-[6-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-N-(hydroxymethyl)propanamide is Cc1c([C@H](C)C(=O)NCO)c2cc(O)c(F)cc2n1C(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (2S)-2-[6-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-N-(hydroxymethyl)propanamide?
The InChIKey is JOPQKIBSPZJPAA-JTQLQIEISA-N. The full InChI is InChI=1S/C21H18F4N2O5/c1-10(19(30)26-9-28)18-11(2)27(16-8-15(22)17(29)7-14(16)18)20(31)12-3-5-13(6-4-12)32-21(23,24)25/h3-8,10,28-29H,9H2,1-2H3,(H,26,30)/t10-/m0/s1.
What are the key properties of (2S)-2-[6-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-N-(hydroxymethyl)propanamide?
(2S)-2-[6-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-N-(hydroxymethyl)propanamide has a molecular weight of 454.38 g/mol, XLogP of 3.55, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[6-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-N-(hydroxymethyl)propanamide is sourced from PubChem (CID 69485163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).