(3S)-3-(1H-indol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one

C28H25F3N4O3 — CID 93122166

IUPAC(3S)-3-(1H-indol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one
SMILESO=C(C[C@@H](c1cccc(C(F)(F)F)c1)c1c[nH]c2ccccc12)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C28H25F3N4O3/c29-28(30,31)20-5-3-4-19(16-20)24(25-18-32-26-7-2-1-6-23(25)26)17-27(36)34-14-12-33(13-15-34)21-8-10-22(11-9-21)35(37)38/h1-11,16,18,24,32H,12-15,17H2/t24-/m0/s1
InChIKeyUGTODKBDYPSKCB-DEOSSOPVSA-N
MW522.53 g/mol
LogP5.97
Rot. Bonds6

About (3S)-3-(1H-indol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one

(3S)-3-(1H-indol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 93122166) has the molecular formula C28H25F3N4O3 and a molecular weight of 522.53 g/mol. Its IUPAC name is (3S)-3-(1H-indol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name(3S)-3-(1H-indol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one
PubChem CID93122166
Molecular FormulaC28H25F3N4O3
Molecular Weight522.53 g/mol
Exact Mass522.19
IUPAC Name(3S)-3-(1H-indol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one
SMILESO=C(C[C@@H](c1cccc(C(F)(F)F)c1)c1c[nH]c2ccccc12)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C28H25F3N4O3/c29-28(30,31)20-5-3-4-19(16-20)24(25-18-32-26-7-2-1-6-23(25)26)17-27(36)34-14-12-33(13-15-34)21-8-10-22(11-9-21)35(37)38/h1-11,16,18,24,32H,12-15,17H2/t24-/m0/s1
InChIKeyUGTODKBDYPSKCB-DEOSSOPVSA-N
XLogP5.97
TPSA82.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.53
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-(1H-indol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one
CID 93122152
3-(2-chlorophenyl)-3-(1H-indol-3-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 42803962
(3S)-N-benzyl-3-(1H-indol-3-yl)-3-[3-(trifluoromethyl)phenyl]propanamide
CID 93299390
3-(1H-indol-3-yl)-3-(3-methylphenyl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
CID 3613244
(3S)-1-(4-ethylpiperazin-1-yl)-3-(5-nitro-1H-indol-3-yl)-3-(3-phenoxyphenyl)propan-1-one
CID 93299605
3-(1H-indol-3-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 4807104
1-(4-acetylpiperazin-1-yl)-3-(1H-indol-3-yl)-3-(3-methoxyphenyl)propan-1-one
CID 42802265
3-(1-benzyl-5-nitroindol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 42801412
1-(4-benzhydrylpiperazin-1-yl)-3-(3,4-dichlorophenyl)-3-(1H-indol-3-yl)propan-1-one
CID 42803011
3-(7-ethyl-1H-indol-3-yl)-3-thiophen-3-yl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 4150774
ethyl (3R)-1-[(3S)-3-(1H-indol-3-yl)-3-(3-nitrophenyl)propanoyl]piperidine-3-carboxylate
CID 93122637
3-amino-3-phenyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 119952649

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1H-indol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one?
The IUPAC name of (3S)-3-(1H-indol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one (CID 93122166) is (3S)-3-(1H-indol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for (3S)-3-(1H-indol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one?
The canonical SMILES for (3S)-3-(1H-indol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one is O=C(C[C@@H](c1cccc(C(F)(F)F)c1)c1c[nH]c2ccccc12)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of (3S)-3-(1H-indol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is UGTODKBDYPSKCB-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H25F3N4O3/c29-28(30,31)20-5-3-4-19(16-20)24(25-18-32-26-7-2-1-6-23(25)26)17-27(36)34-14-12-33(13-15-34)21-8-10-22(11-9-21)35(37)38/h1-11,16,18,24,32H,12-15,17H2/t24-/m0/s1.
What are the key properties of (3S)-3-(1H-indol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one?
(3S)-3-(1H-indol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 522.53 g/mol, XLogP of 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1H-indol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 93122166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).