(3S)-4-(3-chloro-5-fluoroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one

C21H15ClF4N2O2 — CID 147354103

IUPAC(3S)-4-(3-chloro-5-fluoroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one
SMILES[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cc(Cl)c3cc(F)ccc32)cc1C(F)(F)F
InChIInChI=1S/C21H15ClF4N2O2/c1-20(30,11-28-10-16(22)14-9-13(23)4-6-18(14)28)19(29)8-12-3-5-17(27-2)15(7-12)21(24,25)26/h3-7,9-10,30H,8,11H2,1H3/t20-/m0/s1
InChIKeyDFZCOWVAJRMPRX-FQEVSTJZSA-N
MW438.81 g/mol
LogP5.57
Rot. Bonds5

About (3S)-4-(3-chloro-5-fluoroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one

(3S)-4-(3-chloro-5-fluoroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one (PubChem CID 147354103) has the molecular formula C21H15ClF4N2O2 and a molecular weight of 438.81 g/mol. Its IUPAC name is (3S)-4-(3-chloro-5-fluoroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one.

Molecular Properties

Compound Name(3S)-4-(3-chloro-5-fluoroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one
PubChem CID147354103
Molecular FormulaC21H15ClF4N2O2
Molecular Weight438.81 g/mol
Exact Mass438.08
IUPAC Name(3S)-4-(3-chloro-5-fluoroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one
SMILES[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cc(Cl)c3cc(F)ccc32)cc1C(F)(F)F
InChIInChI=1S/C21H15ClF4N2O2/c1-20(30,11-28-10-16(22)14-9-13(23)4-6-18(14)28)19(29)8-12-3-5-17(27-2)15(7-12)21(24,25)26/h3-7,9-10,30H,8,11H2,1H3/t20-/m0/s1
InChIKeyDFZCOWVAJRMPRX-FQEVSTJZSA-N
XLogP5.57
TPSA46.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.81
LogP ≤ 55.57
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-(3-chloro-5-fluoroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one?
The IUPAC name of (3S)-4-(3-chloro-5-fluoroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one (CID 147354103) is (3S)-4-(3-chloro-5-fluoroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one.
What is the SMILES notation for (3S)-4-(3-chloro-5-fluoroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one?
The canonical SMILES for (3S)-4-(3-chloro-5-fluoroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one is [C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cc(Cl)c3cc(F)ccc32)cc1C(F)(F)F.
What is the InChIKey of (3S)-4-(3-chloro-5-fluoroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one?
The InChIKey is DFZCOWVAJRMPRX-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H15ClF4N2O2/c1-20(30,11-28-10-16(22)14-9-13(23)4-6-18(14)28)19(29)8-12-3-5-17(27-2)15(7-12)21(24,25)26/h3-7,9-10,30H,8,11H2,1H3/t20-/m0/s1.
What are the key properties of (3S)-4-(3-chloro-5-fluoroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one?
(3S)-4-(3-chloro-5-fluoroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one has a molecular weight of 438.81 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(3-chloro-5-fluoroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one is sourced from PubChem (CID 147354103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).