(3S)-4-(5,6-difluoro-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one

C21H17F5N2O2 — CID 148509131

IUPAC(3S)-4-(5,6-difluoro-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one
SMILES[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CN2CCc3cc(F)c(F)cc32)cc1C(F)(F)F
InChIInChI=1S/C21H17F5N2O2/c1-20(30,11-28-6-5-13-9-15(22)16(23)10-18(13)28)19(29)8-12-3-4-17(27-2)14(7-12)21(24,25)26/h3-4,7,9-10,30H,5-6,8,11H2,1H3/t20-/m0/s1
InChIKeyMMDLUNORIFNCCY-FQEVSTJZSA-N
MW424.37 g/mol
LogP4.46
Rot. Bonds5

About (3S)-4-(5,6-difluoro-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one

(3S)-4-(5,6-difluoro-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one (PubChem CID 148509131) has the molecular formula C21H17F5N2O2 and a molecular weight of 424.37 g/mol. Its IUPAC name is (3S)-4-(5,6-difluoro-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one.

Molecular Properties

Compound Name(3S)-4-(5,6-difluoro-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one
PubChem CID148509131
Molecular FormulaC21H17F5N2O2
Molecular Weight424.37 g/mol
Exact Mass424.12
IUPAC Name(3S)-4-(5,6-difluoro-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one
SMILES[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CN2CCc3cc(F)c(F)cc32)cc1C(F)(F)F
InChIInChI=1S/C21H17F5N2O2/c1-20(30,11-28-6-5-13-9-15(22)16(23)10-18(13)28)19(29)8-12-3-4-17(27-2)14(7-12)21(24,25)26/h3-4,7,9-10,30H,5-6,8,11H2,1H3/t20-/m0/s1
InChIKeyMMDLUNORIFNCCY-FQEVSTJZSA-N
XLogP4.46
TPSA44.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.37
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-(5,6-difluoro-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one?
The IUPAC name of (3S)-4-(5,6-difluoro-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one (CID 148509131) is (3S)-4-(5,6-difluoro-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one.
What is the SMILES notation for (3S)-4-(5,6-difluoro-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one?
The canonical SMILES for (3S)-4-(5,6-difluoro-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one is [C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CN2CCc3cc(F)c(F)cc32)cc1C(F)(F)F.
What is the InChIKey of (3S)-4-(5,6-difluoro-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one?
The InChIKey is MMDLUNORIFNCCY-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H17F5N2O2/c1-20(30,11-28-6-5-13-9-15(22)16(23)10-18(13)28)19(29)8-12-3-4-17(27-2)14(7-12)21(24,25)26/h3-4,7,9-10,30H,5-6,8,11H2,1H3/t20-/m0/s1.
What are the key properties of (3S)-4-(5,6-difluoro-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one?
(3S)-4-(5,6-difluoro-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one has a molecular weight of 424.37 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(5,6-difluoro-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one is sourced from PubChem (CID 148509131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).