(2S)-1-(1H-indol-3-yl)-2-phenyl-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]ethanone

C25H21F3N2O — CID 139422939

IUPAC(2S)-1-(1H-indol-3-yl)-2-phenyl-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]ethanone
SMILESO=C(c1c[nH]c2ccccc12)[C@@H](NCCc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C25H21F3N2O/c26-25(27,28)19-12-10-17(11-13-19)14-15-29-23(18-6-2-1-3-7-18)24(31)21-16-30-22-9-5-4-8-20(21)22/h1-13,16,23,29-30H,14-15H2/t23-/m0/s1
InChIKeyOZINEDLQSVHCQV-QHCPKHFHSA-N
MW422.45 g/mol
LogP5.94
Rot. Bonds7

About (2S)-1-(1H-indol-3-yl)-2-phenyl-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]ethanone

(2S)-1-(1H-indol-3-yl)-2-phenyl-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]ethanone (PubChem CID 139422939) has the molecular formula C25H21F3N2O and a molecular weight of 422.45 g/mol. Its IUPAC name is (2S)-1-(1H-indol-3-yl)-2-phenyl-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]ethanone.

Molecular Properties

Compound Name(2S)-1-(1H-indol-3-yl)-2-phenyl-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]ethanone
PubChem CID139422939
Molecular FormulaC25H21F3N2O
Molecular Weight422.45 g/mol
Exact Mass422.16
IUPAC Name(2S)-1-(1H-indol-3-yl)-2-phenyl-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]ethanone
SMILESO=C(c1c[nH]c2ccccc12)[C@@H](NCCc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C25H21F3N2O/c26-25(27,28)19-12-10-17(11-13-19)14-15-29-23(18-6-2-1-3-7-18)24(31)21-16-30-22-9-5-4-8-20(21)22/h1-13,16,23,29-30H,14-15H2/t23-/m0/s1
InChIKeyOZINEDLQSVHCQV-QHCPKHFHSA-N
XLogP5.94
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.45
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-1-(1H-indol-3-yl)-2-phenyl-2-[2-[4-(2H-triazol-4-yl)phenyl]ethylamino]ethanone
CID 139422935
1-(1H-indol-3-yl)-2-phenyl-2-(2-pyridin-3-ylethylamino)ethanone
CID 139422871
(2S)-2-[2-(4-fluorophenyl)ethylamino]-2-phenyl-1-(6-pyridin-4-yl-1H-indol-3-yl)ethanone
CID 139423104
(2R)-1-(1H-indol-3-yl)-2-(2-methoxyethylamino)-2-phenylethanone
CID 9356665
(2S)-2-[2-(4-fluorophenyl)ethylamino]-2-phenyl-1-(6-phenylmethoxy-1H-indol-3-yl)ethanone
CID 139422927
3-[(2R)-2-[2-(4-cyanophenyl)ethylamino]-2-phenylacetyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1H-indole-6-carboxamide
CID 139422992
(2R)-2-[2-(2-chloro-4-methylphenyl)ethylamino]-1-(1H-indol-3-yl)-2-phenylethanone
CID 158771521
(2R)-1-(1H-indol-3-yl)-2-phenyl-2-(2-piperidin-1-ylethylamino)ethanone
CID 158771523
2-(3-ethoxypropylamino)-1-(1H-indol-3-yl)-2-phenylethanone
CID 42916880
4-[2-[[(1S)-2-(6-methyl-1H-indol-3-yl)-2-oxo-1-phenylethyl]amino]ethyl]benzenesulfonamide
CID 139422932
(2R)-1-(7-chloro-1H-indol-3-yl)-2-[2-(4-methylphenyl)ethylamino]-2-phenylethanone
CID 161062434
N-[(2R)-2-hydroxypropyl]-3-[(2S)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-1H-indole-6-carboxamide
CID 160969332

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1H-indol-3-yl)-2-phenyl-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]ethanone?
The IUPAC name of (2S)-1-(1H-indol-3-yl)-2-phenyl-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]ethanone (CID 139422939) is (2S)-1-(1H-indol-3-yl)-2-phenyl-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]ethanone.
What is the SMILES notation for (2S)-1-(1H-indol-3-yl)-2-phenyl-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]ethanone?
The canonical SMILES for (2S)-1-(1H-indol-3-yl)-2-phenyl-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]ethanone is O=C(c1c[nH]c2ccccc12)[C@@H](NCCc1ccc(C(F)(F)F)cc1)c1ccccc1.
What is the InChIKey of (2S)-1-(1H-indol-3-yl)-2-phenyl-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]ethanone?
The InChIKey is OZINEDLQSVHCQV-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H21F3N2O/c26-25(27,28)19-12-10-17(11-13-19)14-15-29-23(18-6-2-1-3-7-18)24(31)21-16-30-22-9-5-4-8-20(21)22/h1-13,16,23,29-30H,14-15H2/t23-/m0/s1.
What are the key properties of (2S)-1-(1H-indol-3-yl)-2-phenyl-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]ethanone?
(2S)-1-(1H-indol-3-yl)-2-phenyl-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]ethanone has a molecular weight of 422.45 g/mol, XLogP of 5.94, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1H-indol-3-yl)-2-phenyl-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]ethanone is sourced from PubChem (CID 139422939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).