(2S)-N-(3-chloro-4-cyanophenyl)-3-(5-fluoro-6-phenylindol-1-yl)-2-hydroxy-2-methylpropanamide

C25H19ClFN3O2 — CID 122640109

IUPAC(2S)-N-(3-chloro-4-cyanophenyl)-3-(5-fluoro-6-phenylindol-1-yl)-2-hydroxy-2-methylpropanamide
SMILESC[C@](O)(Cn1ccc2cc(F)c(-c3ccccc3)cc21)C(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C25H19ClFN3O2/c1-25(32,24(31)29-19-8-7-18(14-28)21(26)12-19)15-30-10-9-17-11-22(27)20(13-23(17)30)16-5-3-2-4-6-16/h2-13,32H,15H2,1H3,(H,29,31)/t25-/m0/s1
InChIKeySPLRKZJEQXTCAM-VWLOTQADSA-N
MW447.90 g/mol
LogP5.36
Rot. Bonds5

About (2S)-N-(3-chloro-4-cyanophenyl)-3-(5-fluoro-6-phenylindol-1-yl)-2-hydroxy-2-methylpropanamide

(2S)-N-(3-chloro-4-cyanophenyl)-3-(5-fluoro-6-phenylindol-1-yl)-2-hydroxy-2-methylpropanamide (PubChem CID 122640109) has the molecular formula C25H19ClFN3O2 and a molecular weight of 447.90 g/mol. Its IUPAC name is (2S)-N-(3-chloro-4-cyanophenyl)-3-(5-fluoro-6-phenylindol-1-yl)-2-hydroxy-2-methylpropanamide.

Molecular Properties

Compound Name(2S)-N-(3-chloro-4-cyanophenyl)-3-(5-fluoro-6-phenylindol-1-yl)-2-hydroxy-2-methylpropanamide
PubChem CID122640109
Molecular FormulaC25H19ClFN3O2
Molecular Weight447.90 g/mol
Exact Mass447.11
IUPAC Name(2S)-N-(3-chloro-4-cyanophenyl)-3-(5-fluoro-6-phenylindol-1-yl)-2-hydroxy-2-methylpropanamide
SMILESC[C@](O)(Cn1ccc2cc(F)c(-c3ccccc3)cc21)C(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C25H19ClFN3O2/c1-25(32,24(31)29-19-8-7-18(14-28)21(26)12-19)15-30-10-9-17-11-22(27)20(13-23(17)30)16-5-3-2-4-6-16/h2-13,32H,15H2,1H3,(H,29,31)/t25-/m0/s1
InChIKeySPLRKZJEQXTCAM-VWLOTQADSA-N
XLogP5.36
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.90
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-chloro-4-cyanophenyl)-3-(6-fluoroindol-1-yl)-2-hydroxy-2-methylpropanamide
CID 122640054
(2S)-N-(3-chloro-4-cyanophenyl)-3-(7-fluoroindol-1-yl)-2-hydroxy-2-methylpropanamide
CID 122640160
N-(3-chloro-4-cyanophenyl)-3-(5-fluoro-6-phenyl-2,3-dihydroindol-1-yl)-2-hydroxy-2-methylpropanamide
CID 122640086
(2S)-N-(3-chloro-4-cyanophenyl)-3-(4-fluoro-1H-pyrazol-5-yl)-2-hydroxy-2-methylpropanamide
CID 166772647
N-(3-chloro-4-cyanophenyl)-2-hydroxy-2-(4-methoxyphenyl)-2-phenylacetamide
CID 71027238
(2S)-3-(4-cyano-2-phenylanilino)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 122650647
N-(3-chloro-4-cyanophenyl)-4-phenylbenzamide
CID 2113579
3-amino-N-(3-chloro-4-cyanophenyl)-2,2,3-trimethylbutanamide
CID 65264787
N-(3-chloro-4-fluorophenyl)-N'-(2-cyanophenyl)-2,2-dimethylpropanediamide
CID 108969217
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(3-fluorocarbazol-9-yl)-2-hydroxy-2-methylpropanamide
CID 122640089
(2S)-N-(4-cyano-3-methylphenyl)-3-[3-(4-fluorophenyl)pyrrol-1-yl]-2-hydroxy-2-methylpropanamide
CID 145417366
(2S)-3-(benzotriazol-1-yl)-N-(4-cyano-3-methylphenyl)-2-hydroxy-2-methylpropanamide;1,1,1-trifluoroethane
CID 157246089

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-chloro-4-cyanophenyl)-3-(5-fluoro-6-phenylindol-1-yl)-2-hydroxy-2-methylpropanamide?
The IUPAC name of (2S)-N-(3-chloro-4-cyanophenyl)-3-(5-fluoro-6-phenylindol-1-yl)-2-hydroxy-2-methylpropanamide (CID 122640109) is (2S)-N-(3-chloro-4-cyanophenyl)-3-(5-fluoro-6-phenylindol-1-yl)-2-hydroxy-2-methylpropanamide.
What is the SMILES notation for (2S)-N-(3-chloro-4-cyanophenyl)-3-(5-fluoro-6-phenylindol-1-yl)-2-hydroxy-2-methylpropanamide?
The canonical SMILES for (2S)-N-(3-chloro-4-cyanophenyl)-3-(5-fluoro-6-phenylindol-1-yl)-2-hydroxy-2-methylpropanamide is C[C@](O)(Cn1ccc2cc(F)c(-c3ccccc3)cc21)C(=O)Nc1ccc(C#N)c(Cl)c1.
What is the InChIKey of (2S)-N-(3-chloro-4-cyanophenyl)-3-(5-fluoro-6-phenylindol-1-yl)-2-hydroxy-2-methylpropanamide?
The InChIKey is SPLRKZJEQXTCAM-VWLOTQADSA-N. The full InChI is InChI=1S/C25H19ClFN3O2/c1-25(32,24(31)29-19-8-7-18(14-28)21(26)12-19)15-30-10-9-17-11-22(27)20(13-23(17)30)16-5-3-2-4-6-16/h2-13,32H,15H2,1H3,(H,29,31)/t25-/m0/s1.
What are the key properties of (2S)-N-(3-chloro-4-cyanophenyl)-3-(5-fluoro-6-phenylindol-1-yl)-2-hydroxy-2-methylpropanamide?
(2S)-N-(3-chloro-4-cyanophenyl)-3-(5-fluoro-6-phenylindol-1-yl)-2-hydroxy-2-methylpropanamide has a molecular weight of 447.90 g/mol, XLogP of 5.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-chloro-4-cyanophenyl)-3-(5-fluoro-6-phenylindol-1-yl)-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 122640109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).