(2S)-2-hydroxy-3-[4-(1H-indol-5-yl)phenoxy]-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide

C25H20F3N3O5 — CID 23648071

IUPAC(2S)-2-hydroxy-3-[4-(1H-indol-5-yl)phenoxy]-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
SMILESC[C@](O)(COc1ccc(-c2ccc3[nH]ccc3c2)cc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C25H20F3N3O5/c1-24(33,23(32)30-18-5-9-22(31(34)35)20(13-18)25(26,27)28)14-36-19-6-2-15(3-7-19)16-4-8-21-17(12-16)10-11-29-21/h2-13,29,33H,14H2,1H3,(H,30,32)/t24-/m0/s1
InChIKeyHMBGTCALTPPWDR-DEOSSOPVSA-N
MW499.45 g/mol
LogP5.53
Rot. Bonds7

About (2S)-2-hydroxy-3-[4-(1H-indol-5-yl)phenoxy]-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide

(2S)-2-hydroxy-3-[4-(1H-indol-5-yl)phenoxy]-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide (PubChem CID 23648071) has the molecular formula C25H20F3N3O5 and a molecular weight of 499.45 g/mol. Its IUPAC name is (2S)-2-hydroxy-3-[4-(1H-indol-5-yl)phenoxy]-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-hydroxy-3-[4-(1H-indol-5-yl)phenoxy]-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
PubChem CID23648071
Molecular FormulaC25H20F3N3O5
Molecular Weight499.45 g/mol
Exact Mass499.14
IUPAC Name(2S)-2-hydroxy-3-[4-(1H-indol-5-yl)phenoxy]-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
SMILESC[C@](O)(COc1ccc(-c2ccc3[nH]ccc3c2)cc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C25H20F3N3O5/c1-24(33,23(32)30-18-5-9-22(31(34)35)20(13-18)25(26,27)28)14-36-19-6-2-15(3-7-19)16-4-8-21-17(12-16)10-11-29-21/h2-13,29,33H,14H2,1H3,(H,30,32)/t24-/m0/s1
InChIKeyHMBGTCALTPPWDR-DEOSSOPVSA-N
XLogP5.53
TPSA117.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.45
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-3-[4-(1H-indol-5-yl)phenoxy]-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of (2S)-2-hydroxy-3-[4-(1H-indol-5-yl)phenoxy]-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide (CID 23648071) is (2S)-2-hydroxy-3-[4-(1H-indol-5-yl)phenoxy]-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for (2S)-2-hydroxy-3-[4-(1H-indol-5-yl)phenoxy]-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for (2S)-2-hydroxy-3-[4-(1H-indol-5-yl)phenoxy]-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide is C[C@](O)(COc1ccc(-c2ccc3[nH]ccc3c2)cc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1.
What is the InChIKey of (2S)-2-hydroxy-3-[4-(1H-indol-5-yl)phenoxy]-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is HMBGTCALTPPWDR-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H20F3N3O5/c1-24(33,23(32)30-18-5-9-22(31(34)35)20(13-18)25(26,27)28)14-36-19-6-2-15(3-7-19)16-4-8-21-17(12-16)10-11-29-21/h2-13,29,33H,14H2,1H3,(H,30,32)/t24-/m0/s1.
What are the key properties of (2S)-2-hydroxy-3-[4-(1H-indol-5-yl)phenoxy]-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
(2S)-2-hydroxy-3-[4-(1H-indol-5-yl)phenoxy]-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 499.45 g/mol, XLogP of 5.53, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-3-[4-(1H-indol-5-yl)phenoxy]-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 23648071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).