(2S)-2-acetamido-3-(1H-indol-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide

C21H20F3N3O2 — CID 39978358

IUPAC(2S)-2-acetamido-3-(1H-indol-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
SMILESCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H20F3N3O2/c1-13(28)27-19(10-15-12-25-18-5-3-2-4-17(15)18)20(29)26-11-14-6-8-16(9-7-14)21(22,23)24/h2-9,12,19,25H,10-11H2,1H3,(H,26,29)(H,27,28)/t19-/m0/s1
InChIKeyIJNKMAQJKJJXMF-IBGZPJMESA-N
MW403.40 g/mol
LogP3.55
Rot. Bonds6

About (2S)-2-acetamido-3-(1H-indol-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide

(2S)-2-acetamido-3-(1H-indol-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide (PubChem CID 39978358) has the molecular formula C21H20F3N3O2 and a molecular weight of 403.40 g/mol. Its IUPAC name is (2S)-2-acetamido-3-(1H-indol-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-3-(1H-indol-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
PubChem CID39978358
Molecular FormulaC21H20F3N3O2
Molecular Weight403.40 g/mol
Exact Mass403.15
IUPAC Name(2S)-2-acetamido-3-(1H-indol-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
SMILESCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H20F3N3O2/c1-13(28)27-19(10-15-12-25-18-5-3-2-4-17(15)18)20(29)26-11-14-6-8-16(9-7-14)21(22,23)24/h2-9,12,19,25H,10-11H2,1H3,(H,26,29)(H,27,28)/t19-/m0/s1
InChIKeyIJNKMAQJKJJXMF-IBGZPJMESA-N
XLogP3.55
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-acetamido-N-[(2-fluorophenyl)methyl]-3-(1H-indol-3-yl)propanamide
CID 2206716
4-[[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]methyl]-N-(2-amino-2-oxoethyl)benzamide
CID 55815927
3-(1H-indol-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 68812625
2-acetamido-3-(1H-indol-3-yl)-N-(1H-indol-2-ylmethyl)propanamide
CID 47086404
N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[2-[4-(trifluoromethyl)phenyl]ethylamino]propan-2-yl]thiophene-2-carboxamide
CID 24544390
(2S)-2-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-3-(1H-indol-3-yl)propanamide
CID 990959
(2R)-N-benzyl-3-(1H-indol-3-yl)-2-[[(E)-4-oxopent-2-en-2-yl]amino]propanamide
CID 51398273
(2S)-2-acetamido-3-(1H-indol-3-yl)-N-propan-2-ylpropanamide
CID 40720853
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(1H-indol-3-yl)-2-(phenylcarbamoylamino)propanamide
CID 19003159
N-[4-[[[3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoyl]amino]methyl]phenyl]-2-methylpropanamide
CID 55652089
ethyl 2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]acetate
CID 101206740
2-acetamido-3-(1H-indol-3-yl)-N-[(3-methylthiophen-2-yl)methyl]propanamide
CID 74629777

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-(1H-indol-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide?
The IUPAC name of (2S)-2-acetamido-3-(1H-indol-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide (CID 39978358) is (2S)-2-acetamido-3-(1H-indol-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide.
What is the SMILES notation for (2S)-2-acetamido-3-(1H-indol-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide?
The canonical SMILES for (2S)-2-acetamido-3-(1H-indol-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide is CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2S)-2-acetamido-3-(1H-indol-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide?
The InChIKey is IJNKMAQJKJJXMF-IBGZPJMESA-N. The full InChI is InChI=1S/C21H20F3N3O2/c1-13(28)27-19(10-15-12-25-18-5-3-2-4-17(15)18)20(29)26-11-14-6-8-16(9-7-14)21(22,23)24/h2-9,12,19,25H,10-11H2,1H3,(H,26,29)(H,27,28)/t19-/m0/s1.
What are the key properties of (2S)-2-acetamido-3-(1H-indol-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide?
(2S)-2-acetamido-3-(1H-indol-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide has a molecular weight of 403.40 g/mol, XLogP of 3.55, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-(1H-indol-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 39978358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).