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

C25H19ClFN3O2 — CID 122640065

IUPAC(2S)-N-(3-chloro-4-cyanophenyl)-3-(5-fluoro-3-phenylindol-1-yl)-2-hydroxy-2-methylpropanamide
SMILESC[C@](O)(Cn1cc(-c2ccccc2)c2cc(F)ccc21)C(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C25H19ClFN3O2/c1-25(32,24(31)29-19-9-7-17(13-28)22(26)12-19)15-30-14-21(16-5-3-2-4-6-16)20-11-18(27)8-10-23(20)30/h2-12,14,32H,15H2,1H3,(H,29,31)/t25-/m0/s1
InChIKeyKZYOQGXKHMLTMP-VWLOTQADSA-N
MW447.90 g/mol
LogP5.36
Rot. Bonds5

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

(2S)-N-(3-chloro-4-cyanophenyl)-3-(5-fluoro-3-phenylindol-1-yl)-2-hydroxy-2-methylpropanamide (PubChem CID 122640065) 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-3-phenylindol-1-yl)-2-hydroxy-2-methylpropanamide.

Molecular Properties

Compound Name(2S)-N-(3-chloro-4-cyanophenyl)-3-(5-fluoro-3-phenylindol-1-yl)-2-hydroxy-2-methylpropanamide
PubChem CID122640065
Molecular FormulaC25H19ClFN3O2
Molecular Weight447.90 g/mol
Exact Mass447.11
IUPAC Name(2S)-N-(3-chloro-4-cyanophenyl)-3-(5-fluoro-3-phenylindol-1-yl)-2-hydroxy-2-methylpropanamide
SMILESC[C@](O)(Cn1cc(-c2ccccc2)c2cc(F)ccc21)C(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C25H19ClFN3O2/c1-25(32,24(31)29-19-9-7-17(13-28)22(26)12-19)15-30-14-21(16-5-3-2-4-6-16)20-11-18(27)8-10-23(20)30/h2-12,14,32H,15H2,1H3,(H,29,31)/t25-/m0/s1
InChIKeyKZYOQGXKHMLTMP-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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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-chloro-4-cyanophenyl)-3-(5-fluoro-3-phenylindol-1-yl)-2-hydroxy-2-methylpropanamide?
The IUPAC name of (2S)-N-(3-chloro-4-cyanophenyl)-3-(5-fluoro-3-phenylindol-1-yl)-2-hydroxy-2-methylpropanamide (CID 122640065) is (2S)-N-(3-chloro-4-cyanophenyl)-3-(5-fluoro-3-phenylindol-1-yl)-2-hydroxy-2-methylpropanamide.
What is the SMILES notation for (2S)-N-(3-chloro-4-cyanophenyl)-3-(5-fluoro-3-phenylindol-1-yl)-2-hydroxy-2-methylpropanamide?
The canonical SMILES for (2S)-N-(3-chloro-4-cyanophenyl)-3-(5-fluoro-3-phenylindol-1-yl)-2-hydroxy-2-methylpropanamide is C[C@](O)(Cn1cc(-c2ccccc2)c2cc(F)ccc21)C(=O)Nc1ccc(C#N)c(Cl)c1.
What is the InChIKey of (2S)-N-(3-chloro-4-cyanophenyl)-3-(5-fluoro-3-phenylindol-1-yl)-2-hydroxy-2-methylpropanamide?
The InChIKey is KZYOQGXKHMLTMP-VWLOTQADSA-N. The full InChI is InChI=1S/C25H19ClFN3O2/c1-25(32,24(31)29-19-9-7-17(13-28)22(26)12-19)15-30-14-21(16-5-3-2-4-6-16)20-11-18(27)8-10-23(20)30/h2-12,14,32H,15H2,1H3,(H,29,31)/t25-/m0/s1.
What are the key properties of (2S)-N-(3-chloro-4-cyanophenyl)-3-(5-fluoro-3-phenylindol-1-yl)-2-hydroxy-2-methylpropanamide?
(2S)-N-(3-chloro-4-cyanophenyl)-3-(5-fluoro-3-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-3-phenylindol-1-yl)-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 122640065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).