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

C28H25F3N4O2 — CID 71030656

IUPACN-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-5-(1-methylindol-5-yl)-2-(trifluoromethoxy)benzamide
SMILESCn1ccc2cc(-c3ccc(OC(F)(F)F)c(C(=O)NC(CN)Cc4c[nH]c5ccccc45)c3)ccc21
InChIInChI=1S/C28H25F3N4O2/c1-35-11-10-19-12-17(6-8-25(19)35)18-7-9-26(37-28(29,30)31)23(14-18)27(36)34-21(15-32)13-20-16-33-24-5-3-2-4-22(20)24/h2-12,14,16,21,33H,13,15,32H2,1H3,(H,34,36)
InChIKeyVOJVDBAITUQCHQ-UHFFFAOYSA-N
MW506.53 g/mol
LogP5.53
Rot. Bonds7

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

N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-5-(1-methylindol-5-yl)-2-(trifluoromethoxy)benzamide (PubChem CID 71030656) has the molecular formula C28H25F3N4O2 and a molecular weight of 506.53 g/mol. Its IUPAC name is N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-5-(1-methylindol-5-yl)-2-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-5-(1-methylindol-5-yl)-2-(trifluoromethoxy)benzamide
PubChem CID71030656
Molecular FormulaC28H25F3N4O2
Molecular Weight506.53 g/mol
Exact Mass506.19
IUPAC NameN-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-5-(1-methylindol-5-yl)-2-(trifluoromethoxy)benzamide
SMILESCn1ccc2cc(-c3ccc(OC(F)(F)F)c(C(=O)NC(CN)Cc4c[nH]c5ccccc45)c3)ccc21
InChIInChI=1S/C28H25F3N4O2/c1-35-11-10-19-12-17(6-8-25(19)35)18-7-9-26(37-28(29,30)31)23(14-18)27(36)34-21(15-32)13-20-16-33-24-5-3-2-4-22(20)24/h2-12,14,16,21,33H,13,15,32H2,1H3,(H,34,36)
InChIKeyVOJVDBAITUQCHQ-UHFFFAOYSA-N
XLogP5.53
TPSA85.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.53
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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-(2-methylphenyl)-2-(trifluoromethoxy)benzamide
CID 71030611
N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-2-(1,1-difluoroprop-2-enoxy)-5-(4-methoxyphenyl)benzamide
CID 162554184
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-difluoroethoxy)-5-[3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 162554164
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-(1-methylindol-5-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 59786662
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-(1-methylindol-5-yl)-2-(trifluoromethoxy)benzamide?
The IUPAC name of N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-5-(1-methylindol-5-yl)-2-(trifluoromethoxy)benzamide (CID 71030656) is N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-5-(1-methylindol-5-yl)-2-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-5-(1-methylindol-5-yl)-2-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-5-(1-methylindol-5-yl)-2-(trifluoromethoxy)benzamide is Cn1ccc2cc(-c3ccc(OC(F)(F)F)c(C(=O)NC(CN)Cc4c[nH]c5ccccc45)c3)ccc21.
What is the InChIKey of N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-5-(1-methylindol-5-yl)-2-(trifluoromethoxy)benzamide?
The InChIKey is VOJVDBAITUQCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N4O2/c1-35-11-10-19-12-17(6-8-25(19)35)18-7-9-26(37-28(29,30)31)23(14-18)27(36)34-21(15-32)13-20-16-33-24-5-3-2-4-22(20)24/h2-12,14,16,21,33H,13,15,32H2,1H3,(H,34,36).
What are the key properties of N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-5-(1-methylindol-5-yl)-2-(trifluoromethoxy)benzamide?
N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-5-(1-methylindol-5-yl)-2-(trifluoromethoxy)benzamide has a molecular weight of 506.53 g/mol, XLogP of 5.53, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-5-(1-methylindol-5-yl)-2-(trifluoromethoxy)benzamide is sourced from PubChem (CID 71030656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).