4-[[[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide

C22H22F3N3O2 — CID 34640796

IUPAC4-[[[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESC[C@@H](C(=O)c1c[nH]c2ccccc12)N(C)Cc1ccc(C(=O)NCC(F)(F)F)cc1
InChIInChI=1S/C22H22F3N3O2/c1-14(20(29)18-11-26-19-6-4-3-5-17(18)19)28(2)12-15-7-9-16(10-8-15)21(30)27-13-22(23,24)25/h3-11,14,26H,12-13H2,1-2H3,(H,27,30)/t14-/m0/s1
InChIKeyQXEPZFVPNMNTSC-AWEZNQCLSA-N
MW417.43 g/mol
LogP4.16
Rot. Bonds7

About 4-[[[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide

4-[[[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 34640796) has the molecular formula C22H22F3N3O2 and a molecular weight of 417.43 g/mol. Its IUPAC name is 4-[[[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name4-[[[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID34640796
Molecular FormulaC22H22F3N3O2
Molecular Weight417.43 g/mol
Exact Mass417.17
IUPAC Name4-[[[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESC[C@@H](C(=O)c1c[nH]c2ccccc12)N(C)Cc1ccc(C(=O)NCC(F)(F)F)cc1
InChIInChI=1S/C22H22F3N3O2/c1-14(20(29)18-11-26-19-6-4-3-5-17(18)19)28(2)12-15-7-9-16(10-8-15)21(30)27-13-22(23,24)25/h3-11,14,26H,12-13H2,1-2H3,(H,27,30)/t14-/m0/s1
InChIKeyQXEPZFVPNMNTSC-AWEZNQCLSA-N
XLogP4.16
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(4-chlorophenyl)methyl-methylamino]-1-(1H-indol-3-yl)propan-1-one
CID 8540477
(2R)-1-(1H-indol-3-yl)-2-[methyl(thiophen-3-ylmethyl)amino]propan-1-one
CID 8925594
4-[[[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 34635086
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(4-fluorobenzoyl)amino]acetate
CID 7877594
(2S)-2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(1H-indol-3-yl)propan-1-one
CID 8787115
N-methyl-N-(2,2,2-trifluoroethyl)-1H-indole-3-carboxamide
CID 60891221
4-[[[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 33394687
N-methyl-N-(3,3,3-trifluoropropyl)-1H-indole-3-carboxamide
CID 61381226
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(4-bromobenzoyl)amino]acetate
CID 42984097
N-[(4-acetamidophenyl)methyl]-N-methyl-1H-indole-3-carboxamide
CID 131842101
3-[1H-indole-3-carbonyl(propan-2-yl)amino]propanoic acid
CID 60830552
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-[(4-chlorobenzoyl)amino]propanoate
CID 7827101

Frequently Asked Questions

What is the IUPAC name of 4-[[[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 4-[[[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide (CID 34640796) is 4-[[[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 4-[[[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 4-[[[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide is C[C@@H](C(=O)c1c[nH]c2ccccc12)N(C)Cc1ccc(C(=O)NCC(F)(F)F)cc1.
What is the InChIKey of 4-[[[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is QXEPZFVPNMNTSC-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H22F3N3O2/c1-14(20(29)18-11-26-19-6-4-3-5-17(18)19)28(2)12-15-7-9-16(10-8-15)21(30)27-13-22(23,24)25/h3-11,14,26H,12-13H2,1-2H3,(H,27,30)/t14-/m0/s1.
What are the key properties of 4-[[[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide?
4-[[[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 417.43 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 34640796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).