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

C21H18BrF3N2O2 — CID 147575811

IUPAC(3S)-4-(5-bromo-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(Br)ccc32)cc1C(F)(F)F
InChIInChI=1S/C21H18BrF3N2O2/c1-20(29,12-27-8-7-14-11-15(22)4-6-18(14)27)19(28)10-13-3-5-17(26-2)16(9-13)21(23,24)25/h3-6,9,11,29H,7-8,10,12H2,1H3/t20-/m0/s1
InChIKeyFVLIZJFUZNWDRE-FQEVSTJZSA-N
MW467.29 g/mol
LogP4.94
Rot. Bonds5

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

(3S)-4-(5-bromo-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one (PubChem CID 147575811) has the molecular formula C21H18BrF3N2O2 and a molecular weight of 467.29 g/mol. Its IUPAC name is (3S)-4-(5-bromo-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one.

Molecular Properties

Compound Name(3S)-4-(5-bromo-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one
PubChem CID147575811
Molecular FormulaC21H18BrF3N2O2
Molecular Weight467.29 g/mol
Exact Mass466.05
IUPAC Name(3S)-4-(5-bromo-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(Br)ccc32)cc1C(F)(F)F
InChIInChI=1S/C21H18BrF3N2O2/c1-20(29,12-27-8-7-14-11-15(22)4-6-18(14)27)19(28)10-13-3-5-17(26-2)16(9-13)21(23,24)25/h3-6,9,11,29H,7-8,10,12H2,1H3/t20-/m0/s1
InChIKeyFVLIZJFUZNWDRE-FQEVSTJZSA-N
XLogP4.94
TPSA44.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.29
LogP ≤ 54.94
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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Related Compounds

CID 129843589
CID 129843589
CID 147229305
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CID 147489769
CID 147489769
CID 147559498
CID 147559498
CID 148219570
CID 148219570
CID 148509131
CID 148509131
CID 149478184
CID 149478184
CID 157192958
CID 157192958
CID 158272063
CID 158272063
CID 158272064
CID 158272064
CID 157331613
CID 157331613
CID 157880085
CID 157880085

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(5-bromo-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one?
The IUPAC name of (3S)-4-(5-bromo-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one (CID 147575811) is (3S)-4-(5-bromo-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-bromo-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one?
The canonical SMILES for (3S)-4-(5-bromo-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(Br)ccc32)cc1C(F)(F)F.
What is the InChIKey of (3S)-4-(5-bromo-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one?
The InChIKey is FVLIZJFUZNWDRE-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H18BrF3N2O2/c1-20(29,12-27-8-7-14-11-15(22)4-6-18(14)27)19(28)10-13-3-5-17(26-2)16(9-13)21(23,24)25/h3-6,9,11,29H,7-8,10,12H2,1H3/t20-/m0/s1.
What are the key properties of (3S)-4-(5-bromo-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one?
(3S)-4-(5-bromo-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one has a molecular weight of 467.29 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(5-bromo-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one is sourced from PubChem (CID 147575811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).