(1R,3R)-1-[5-(1H-indol-3-yl)-4-methyl-1,3-oxazol-2-yl]-N,3-dimethylpentan-1-amine;2,2,2-trifluoroacetic acid

C21H26F3N3O3 — CID 90817134

IUPAC(1R,3R)-1-[5-(1H-indol-3-yl)-4-methyl-1,3-oxazol-2-yl]-N,3-dimethylpentan-1-amine;2,2,2-trifluoroacetic acid
SMILESCC[C@@H](C)C[C@@H](NC)c1nc(C)c(-c2c[nH]c3ccccc23)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N3O.C2HF3O2/c1-5-12(2)10-17(20-4)19-22-13(3)18(23-19)15-11-21-16-9-7-6-8-14(15)16;3-2(4,5)1(6)7/h6-9,11-12,17,20-21H,5,10H2,1-4H3;(H,6,7)/t12-,17-;/m1./s1
InChIKeyLNAMKPMDPYLGGY-JSUROZADSA-N
MW425.45 g/mol
LogP5.46
Rot. Bonds6

About (1R,3R)-1-[5-(1H-indol-3-yl)-4-methyl-1,3-oxazol-2-yl]-N,3-dimethylpentan-1-amine;2,2,2-trifluoroacetic acid

(1R,3R)-1-[5-(1H-indol-3-yl)-4-methyl-1,3-oxazol-2-yl]-N,3-dimethylpentan-1-amine;2,2,2-trifluoroacetic acid (PubChem CID 90817134) has the molecular formula C21H26F3N3O3 and a molecular weight of 425.45 g/mol. Its IUPAC name is (1R,3R)-1-[5-(1H-indol-3-yl)-4-methyl-1,3-oxazol-2-yl]-N,3-dimethylpentan-1-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1R,3R)-1-[5-(1H-indol-3-yl)-4-methyl-1,3-oxazol-2-yl]-N,3-dimethylpentan-1-amine;2,2,2-trifluoroacetic acid
PubChem CID90817134
Molecular FormulaC21H26F3N3O3
Molecular Weight425.45 g/mol
Exact Mass425.19
IUPAC Name(1R,3R)-1-[5-(1H-indol-3-yl)-4-methyl-1,3-oxazol-2-yl]-N,3-dimethylpentan-1-amine;2,2,2-trifluoroacetic acid
SMILESCC[C@@H](C)C[C@@H](NC)c1nc(C)c(-c2c[nH]c3ccccc23)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N3O.C2HF3O2/c1-5-12(2)10-17(20-4)19-22-13(3)18(23-19)15-11-21-16-9-7-6-8-14(15)16;3-2(4,5)1(6)7/h6-9,11-12,17,20-21H,5,10H2,1-4H3;(H,6,7)/t12-,17-;/m1./s1
InChIKeyLNAMKPMDPYLGGY-JSUROZADSA-N
XLogP5.46
TPSA91.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.45
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1R,3R)-1-[5-(1H-indol-3-yl)-4-methyl-1,3-oxazol-2-yl]-N,3-dimethylpentan-1-amine;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

(1R,3S)-1-[5-(1H-indol-3-yl)-4-methyl-1,3-oxazol-2-yl]-N,3-dimethylpentan-1-amine;2,2,2-trifluoroacetic acid
CID 91161838
2-[(1R,3R)-1-(dimethylamino)-3-methylpentyl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylic acid
CID 10689568
benzyl 5-(1H-indol-3-yl)-2-[(1S,3S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-oxazole-4-carboxylate
CID 10896583
5-(1H-indol-3-yl)-4-methyl-2-[(3S)-3-methylpentyl]-1,3-oxazole
CID 59874886
2-[1-(dimethylamino)-3-methylbutyl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylic acid
CID 157180375
methyl 2-[(1S)-2,2-dimethyl-1-(phenylmethoxycarbonylamino)propyl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylate
CID 70935275
methyl 2-[(1S)-1-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2,2-dimethylpropyl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylate
CID 70935372
4-(1H-indol-3-yl)-3-methyl-1,2-oxazole-5-carboxylic acid
CID 82373555
2-[1H-indol-3-yl(methylamino)methyl]butanoic acid
CID 116959705
ethyl 2-[(1R)-2-(1H-indol-3-yl)-1-[[(2S)-4-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]ethyl]-5-methyl-1,3-oxazole-4-carboxylate
CID 67778837
[2-(1H-indol-3-yl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]carbamic acid
CID 68787766
N-(2-methylbutyl)-1H-indole-3-carboxamide
CID 62694409

Frequently Asked Questions

What is the IUPAC name of (1R,3R)-1-[5-(1H-indol-3-yl)-4-methyl-1,3-oxazol-2-yl]-N,3-dimethylpentan-1-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of (1R,3R)-1-[5-(1H-indol-3-yl)-4-methyl-1,3-oxazol-2-yl]-N,3-dimethylpentan-1-amine;2,2,2-trifluoroacetic acid (CID 90817134) is (1R,3R)-1-[5-(1H-indol-3-yl)-4-methyl-1,3-oxazol-2-yl]-N,3-dimethylpentan-1-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1R,3R)-1-[5-(1H-indol-3-yl)-4-methyl-1,3-oxazol-2-yl]-N,3-dimethylpentan-1-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1R,3R)-1-[5-(1H-indol-3-yl)-4-methyl-1,3-oxazol-2-yl]-N,3-dimethylpentan-1-amine;2,2,2-trifluoroacetic acid is CC[C@@H](C)C[C@@H](NC)c1nc(C)c(-c2c[nH]c3ccccc23)o1.O=C(O)C(F)(F)F.
What is the InChIKey of (1R,3R)-1-[5-(1H-indol-3-yl)-4-methyl-1,3-oxazol-2-yl]-N,3-dimethylpentan-1-amine;2,2,2-trifluoroacetic acid?
The InChIKey is LNAMKPMDPYLGGY-JSUROZADSA-N. The full InChI is InChI=1S/C19H25N3O.C2HF3O2/c1-5-12(2)10-17(20-4)19-22-13(3)18(23-19)15-11-21-16-9-7-6-8-14(15)16;3-2(4,5)1(6)7/h6-9,11-12,17,20-21H,5,10H2,1-4H3;(H,6,7)/t12-,17-;/m1./s1.
What are the key properties of (1R,3R)-1-[5-(1H-indol-3-yl)-4-methyl-1,3-oxazol-2-yl]-N,3-dimethylpentan-1-amine;2,2,2-trifluoroacetic acid?
(1R,3R)-1-[5-(1H-indol-3-yl)-4-methyl-1,3-oxazol-2-yl]-N,3-dimethylpentan-1-amine;2,2,2-trifluoroacetic acid has a molecular weight of 425.45 g/mol, XLogP of 5.46, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-1-[5-(1H-indol-3-yl)-4-methyl-1,3-oxazol-2-yl]-N,3-dimethylpentan-1-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90817134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).