N-[2-(2-bromo-5-methoxy-1H-indol-3-yl)ethyl]acetamide;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide;N-[2-[5-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]ethyl]acetamide

C40H46BrF3N6O6 — CID 157350943

IUPACN-[2-(2-bromo-5-methoxy-1H-indol-3-yl)ethyl]acetamide;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide;N-[2-[5-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]ethyl]acetamide
SMILESCOc1ccc2[nH]c(Br)c(CCNC(C)=O)c2c1.COc1ccc2[nH]c(C(F)(F)F)c(CCNC(C)=O)c2c1.COc1ccc2[nH]cc(CCNC(C)=O)c2c1
InChIInChI=1S/C14H15F3N2O2.C13H15BrN2O2.C13H16N2O2/c1-8(20)18-6-5-10-11-7-9(21-2)3-4-12(11)19-13(10)14(15,16)17;1-8(17)15-6-5-10-11-7-9(18-2)3-4-12(11)16-13(10)14;1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7,19H,5-6H2,1-2H3,(H,18,20);3-4,7,16H,5-6H2,1-2H3,(H,15,17);3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
InChIKeyBHNGFHQLMVIGRJ-UHFFFAOYSA-N
MW843.74 g/mol
LogP7.35
Rot. Bonds12

About N-[2-(2-bromo-5-methoxy-1H-indol-3-yl)ethyl]acetamide;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide;N-[2-[5-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]ethyl]acetamide

N-[2-(2-bromo-5-methoxy-1H-indol-3-yl)ethyl]acetamide;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide;N-[2-[5-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]ethyl]acetamide (PubChem CID 157350943) has the molecular formula C40H46BrF3N6O6 and a molecular weight of 843.74 g/mol. Its IUPAC name is N-[2-(2-bromo-5-methoxy-1H-indol-3-yl)ethyl]acetamide;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide;N-[2-[5-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-(2-bromo-5-methoxy-1H-indol-3-yl)ethyl]acetamide;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide;N-[2-[5-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]ethyl]acetamide
PubChem CID157350943
Molecular FormulaC40H46BrF3N6O6
Molecular Weight843.74 g/mol
Exact Mass842.26
IUPAC NameN-[2-(2-bromo-5-methoxy-1H-indol-3-yl)ethyl]acetamide;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide;N-[2-[5-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]ethyl]acetamide
SMILESCOc1ccc2[nH]c(Br)c(CCNC(C)=O)c2c1.COc1ccc2[nH]c(C(F)(F)F)c(CCNC(C)=O)c2c1.COc1ccc2[nH]cc(CCNC(C)=O)c2c1
InChIInChI=1S/C14H15F3N2O2.C13H15BrN2O2.C13H16N2O2/c1-8(20)18-6-5-10-11-7-9(21-2)3-4-12(11)19-13(10)14(15,16)17;1-8(17)15-6-5-10-11-7-9(18-2)3-4-12(11)16-13(10)14;1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7,19H,5-6H2,1-2H3,(H,18,20);3-4,7,16H,5-6H2,1-2H3,(H,15,17);3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
InChIKeyBHNGFHQLMVIGRJ-UHFFFAOYSA-N
XLogP7.35
TPSA162.36 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500843.74
LogP ≤ 57.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze N-[2-(2-bromo-5-methoxy-1H-indol-3-yl)ethyl]acetamide;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide;N-[2-[5-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]ethyl]acetamide with MolForge

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Related Compounds

N-Acetyl-5-benzyloxytryptamine
CID 563605
2-Bromomelatonin
CID 126731
2,2,2-Trifluoro-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
CID 594980
(3-phenylphenyl) N-[6-[[3-(2-acetamidoethyl)-2-bromo-1H-indol-5-yl]oxy]hexyl]carbamate
CID 145966622
5-MeO-NBpBrT
CID 5124753
2-(5-{6-[3-(2-Amino-ethyl)-1H-indol-5-yloxy]-hexyloxy}-1H-indol-3-yl)-ethylamine
CID 10836606
2-[3-(2-Amino-ethyl)-1H-indol-5-yloxy]-N-{2-[3-(2-amino-ethyl)-1H-indol-5-yloxy]-ethyl}-acetamide
CID 11797158
N-[2-[5-(2-phenylethoxy)-1H-indol-3-yl]ethyl]acetamide
CID 56653119
1H-Indole, 3,3'-methylenebis[5-methoxy-
CID 9944370
2,2,2-trifluoro-N-[2-(5-methoxy-2-phenyl-1H-indol-3-yl)ethyl]acetamide
CID 10248072
2-[3-(2-Amino-ethyl)-1H-indol-5-yloxy]-N-(3-{2-[3-(2-amino-ethyl)-1H-indol-5-yloxy]-acetylamino}-propyl)-acetamide
CID 10696930
2-[3-(2-Amino-ethyl)-1H-indol-5-yloxy]-N-(4-{2-[3-(2-amino-ethyl)-1H-indol-5-yloxy]-acetylamino}-phenyl)-acetamide
CID 11800592

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromo-5-methoxy-1H-indol-3-yl)ethyl]acetamide;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide;N-[2-[5-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]ethyl]acetamide?
The IUPAC name of N-[2-(2-bromo-5-methoxy-1H-indol-3-yl)ethyl]acetamide;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide;N-[2-[5-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]ethyl]acetamide (CID 157350943) is N-[2-(2-bromo-5-methoxy-1H-indol-3-yl)ethyl]acetamide;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide;N-[2-[5-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-(2-bromo-5-methoxy-1H-indol-3-yl)ethyl]acetamide;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide;N-[2-[5-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]ethyl]acetamide?
The canonical SMILES for N-[2-(2-bromo-5-methoxy-1H-indol-3-yl)ethyl]acetamide;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide;N-[2-[5-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]ethyl]acetamide is COc1ccc2[nH]c(Br)c(CCNC(C)=O)c2c1.COc1ccc2[nH]c(C(F)(F)F)c(CCNC(C)=O)c2c1.COc1ccc2[nH]cc(CCNC(C)=O)c2c1.
What is the InChIKey of N-[2-(2-bromo-5-methoxy-1H-indol-3-yl)ethyl]acetamide;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide;N-[2-[5-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]ethyl]acetamide?
The InChIKey is BHNGFHQLMVIGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O2.C13H15BrN2O2.C13H16N2O2/c1-8(20)18-6-5-10-11-7-9(21-2)3-4-12(11)19-13(10)14(15,16)17;1-8(17)15-6-5-10-11-7-9(18-2)3-4-12(11)16-13(10)14;1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7,19H,5-6H2,1-2H3,(H,18,20);3-4,7,16H,5-6H2,1-2H3,(H,15,17);3-4,7-8,15H,5-6H2,1-2H3,(H,14,16).
What are the key properties of N-[2-(2-bromo-5-methoxy-1H-indol-3-yl)ethyl]acetamide;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide;N-[2-[5-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]ethyl]acetamide?
N-[2-(2-bromo-5-methoxy-1H-indol-3-yl)ethyl]acetamide;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide;N-[2-[5-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]ethyl]acetamide has a molecular weight of 843.74 g/mol, XLogP of 7.35, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bromo-5-methoxy-1H-indol-3-yl)ethyl]acetamide;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide;N-[2-[5-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]ethyl]acetamide is sourced from PubChem (CID 157350943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).