N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-5-(2-methylphenyl)-2-(trifluoromethoxy)benzamide

C26H24F3N3O2 — CID 71030611

IUPACN-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-5-(2-methylphenyl)-2-(trifluoromethoxy)benzamide
SMILESCc1ccccc1-c1ccc(OC(F)(F)F)c(C(=O)NC(CN)Cc2c[nH]c3ccccc23)c1
InChIInChI=1S/C26H24F3N3O2/c1-16-6-2-3-7-20(16)17-10-11-24(34-26(27,28)29)22(13-17)25(33)32-19(14-30)12-18-15-31-23-9-5-4-8-21(18)23/h2-11,13,15,19,31H,12,14,30H2,1H3,(H,32,33)
InChIKeyMLEOGLSTALRXCM-UHFFFAOYSA-N
MW467.49 g/mol
LogP5.34
Rot. Bonds7

About N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-5-(2-methylphenyl)-2-(trifluoromethoxy)benzamide

N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-5-(2-methylphenyl)-2-(trifluoromethoxy)benzamide (PubChem CID 71030611) has the molecular formula C26H24F3N3O2 and a molecular weight of 467.49 g/mol. Its IUPAC name is N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-5-(2-methylphenyl)-2-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-5-(2-methylphenyl)-2-(trifluoromethoxy)benzamide
PubChem CID71030611
Molecular FormulaC26H24F3N3O2
Molecular Weight467.49 g/mol
Exact Mass467.18
IUPAC NameN-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-5-(2-methylphenyl)-2-(trifluoromethoxy)benzamide
SMILESCc1ccccc1-c1ccc(OC(F)(F)F)c(C(=O)NC(CN)Cc2c[nH]c3ccccc23)c1
InChIInChI=1S/C26H24F3N3O2/c1-16-6-2-3-7-20(16)17-10-11-24(34-26(27,28)29)22(13-17)25(33)32-19(14-30)12-18-15-31-23-9-5-4-8-21(18)23/h2-11,13,15,19,31H,12,14,30H2,1H3,(H,32,33)
InChIKeyMLEOGLSTALRXCM-UHFFFAOYSA-N
XLogP5.34
TPSA80.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.49
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-acetamidophenyl)-N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-2-(trifluoromethoxy)benzamide
CID 71030667
N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-5-(3-aminophenyl)-2-(trifluoromethoxy)benzamide
CID 89204768
N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-5-(1-methylindol-5-yl)-2-(trifluoromethoxy)benzamide
CID 71030656
5-(4-carbamoyl-2-methylphenyl)-N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-2-(trifluoromethoxy)benzamide
CID 71026937
5-(4-acetylphenyl)-N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-2-(1,1-difluoroprop-2-enoxy)benzamide
CID 162554181
N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-2-(1,1-difluoroprop-2-enoxy)-5-(4-methoxyphenyl)benzamide
CID 162554184
N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-2-(1,1-difluoroethoxy)-5-[3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 162554164
5-(3-acetylphenyl)-N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-2-(trifluoromethoxy)benzamide
CID 25205147
N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-5-[3-(cyclopentylcarbamoyl)phenyl]-2-(1,1-difluoroethoxy)benzamide
CID 162554166
4-[3-[[1-amino-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-(1,1-difluoroprop-2-enoxy)phenyl]-N-tert-butyl-2-chlorobenzamide
CID 162554170
5-(3-chlorophenyl)-N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-2-(trifluoromethoxy)benzamide
CID 25205488
5-[4-(acetamidomethyl)phenyl]-N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-2-(trifluoromethoxy)benzamide
CID 25206940

Frequently Asked Questions

What is the IUPAC name of N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-5-(2-methylphenyl)-2-(trifluoromethoxy)benzamide?
The IUPAC name of N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-5-(2-methylphenyl)-2-(trifluoromethoxy)benzamide (CID 71030611) is N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-5-(2-methylphenyl)-2-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-5-(2-methylphenyl)-2-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-5-(2-methylphenyl)-2-(trifluoromethoxy)benzamide is Cc1ccccc1-c1ccc(OC(F)(F)F)c(C(=O)NC(CN)Cc2c[nH]c3ccccc23)c1.
What is the InChIKey of N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-5-(2-methylphenyl)-2-(trifluoromethoxy)benzamide?
The InChIKey is MLEOGLSTALRXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O2/c1-16-6-2-3-7-20(16)17-10-11-24(34-26(27,28)29)22(13-17)25(33)32-19(14-30)12-18-15-31-23-9-5-4-8-21(18)23/h2-11,13,15,19,31H,12,14,30H2,1H3,(H,32,33).
What are the key properties of N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-5-(2-methylphenyl)-2-(trifluoromethoxy)benzamide?
N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-5-(2-methylphenyl)-2-(trifluoromethoxy)benzamide has a molecular weight of 467.49 g/mol, XLogP of 5.34, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-5-(2-methylphenyl)-2-(trifluoromethoxy)benzamide is sourced from PubChem (CID 71030611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).