(3S)-1-(3-chloro-4-isocyanophenyl)-4-(5,6-difluoro-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one

C20H17ClF2N2O2 — CID 149470069

IUPAC(3S)-1-(3-chloro-4-isocyanophenyl)-4-(5,6-difluoro-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one
SMILES[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CN2CCc3cc(F)c(F)cc32)cc1Cl
InChIInChI=1S/C20H17ClF2N2O2/c1-20(27,19(26)8-12-3-4-17(24-2)14(21)7-12)11-25-6-5-13-9-15(22)16(23)10-18(13)25/h3-4,7,9-10,27H,5-6,8,11H2,1H3/t20-/m0/s1
InChIKeyZBEQPATUHTWEIF-FQEVSTJZSA-N
MW390.82 g/mol
LogP4.09
Rot. Bonds5

About (3S)-1-(3-chloro-4-isocyanophenyl)-4-(5,6-difluoro-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one

(3S)-1-(3-chloro-4-isocyanophenyl)-4-(5,6-difluoro-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one (PubChem CID 149470069) has the molecular formula C20H17ClF2N2O2 and a molecular weight of 390.82 g/mol. Its IUPAC name is (3S)-1-(3-chloro-4-isocyanophenyl)-4-(5,6-difluoro-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one.

Molecular Properties

Compound Name(3S)-1-(3-chloro-4-isocyanophenyl)-4-(5,6-difluoro-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one
PubChem CID149470069
Molecular FormulaC20H17ClF2N2O2
Molecular Weight390.82 g/mol
Exact Mass390.09
IUPAC Name(3S)-1-(3-chloro-4-isocyanophenyl)-4-(5,6-difluoro-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one
SMILES[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CN2CCc3cc(F)c(F)cc32)cc1Cl
InChIInChI=1S/C20H17ClF2N2O2/c1-20(27,19(26)8-12-3-4-17(24-2)14(21)7-12)11-25-6-5-13-9-15(22)16(23)10-18(13)25/h3-4,7,9-10,27H,5-6,8,11H2,1H3/t20-/m0/s1
InChIKeyZBEQPATUHTWEIF-FQEVSTJZSA-N
XLogP4.09
TPSA44.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.82
LogP ≤ 54.09
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

(3R)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-1-(4-methylphenyl)pyrrolidin-2-one
CID 118580170
(3S)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-1-(2-methylphenyl)pyrrolidin-2-one
CID 146863931
(3R)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-1-(2-methylphenyl)pyrrolidin-2-one
CID 146863932
(3S)-1-(3-chloro-4-isocyanophenyl)-4-(6-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one
CID 146872961
(3S)-4-(6-fluoro-5-methyl-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one
CID 147229305
(3S)-1-(3-chloro-4-isocyanophenyl)-4-(4-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one
CID 147255916
(3S)-3-[3-(3-chloro-2-fluorophenyl)propanoyl]-3-hydroxy-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 147268670
(3S)-3-[3-(3-chloro-2,4-difluorophenyl)propanoyl]-3-hydroxy-1-phenylpyrrolidin-2-one
CID 147416214
(3S)-4-(2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one
CID 147489769
(3S)-4-(6-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one
CID 147559498
(3S)-3-[4-(3-chloro-5-fluorophenyl)butanoyl]-1-(4-fluorophenyl)-3-hydroxypyrrolidin-2-one
CID 147745255
(3S)-1-(3-chloro-4-isocyanophenyl)-4-(5-fluoro-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one
CID 147815890

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-chloro-4-isocyanophenyl)-4-(5,6-difluoro-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one?
The IUPAC name of (3S)-1-(3-chloro-4-isocyanophenyl)-4-(5,6-difluoro-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one (CID 149470069) is (3S)-1-(3-chloro-4-isocyanophenyl)-4-(5,6-difluoro-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one.
What is the SMILES notation for (3S)-1-(3-chloro-4-isocyanophenyl)-4-(5,6-difluoro-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one?
The canonical SMILES for (3S)-1-(3-chloro-4-isocyanophenyl)-4-(5,6-difluoro-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one is [C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CN2CCc3cc(F)c(F)cc32)cc1Cl.
What is the InChIKey of (3S)-1-(3-chloro-4-isocyanophenyl)-4-(5,6-difluoro-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one?
The InChIKey is ZBEQPATUHTWEIF-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H17ClF2N2O2/c1-20(27,19(26)8-12-3-4-17(24-2)14(21)7-12)11-25-6-5-13-9-15(22)16(23)10-18(13)25/h3-4,7,9-10,27H,5-6,8,11H2,1H3/t20-/m0/s1.
What are the key properties of (3S)-1-(3-chloro-4-isocyanophenyl)-4-(5,6-difluoro-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one?
(3S)-1-(3-chloro-4-isocyanophenyl)-4-(5,6-difluoro-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one has a molecular weight of 390.82 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-chloro-4-isocyanophenyl)-4-(5,6-difluoro-2,3-dihydroindol-1-yl)-3-hydroxy-3-methylbutan-2-one is sourced from PubChem (CID 149470069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).