trifluoromethyl N-[2-(5-bromo-1H-indol-3-yl)-2-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]ethyl]carbamate

C22H15Br2F3N4O4 — CID 171343631

IUPACtrifluoromethyl N-[2-(5-bromo-1H-indol-3-yl)-2-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]ethyl]carbamate
SMILESO=C(NCC(NC(=O)C(=O)c1c[nH]c2ccc(Br)cc12)c1c[nH]c2ccc(Br)cc12)OC(F)(F)F
InChIInChI=1S/C22H15Br2F3N4O4/c23-10-1-3-16-12(5-10)14(7-28-16)18(9-30-21(34)35-22(25,26)27)31-20(33)19(32)15-8-29-17-4-2-11(24)6-13(15)17/h1-8,18,28-29H,9H2,(H,30,34)(H,31,33)
InChIKeyZZDCNCJDESXRLE-UHFFFAOYSA-N
MW616.19 g/mol
LogP5.46
Rot. Bonds6

About trifluoromethyl N-[2-(5-bromo-1H-indol-3-yl)-2-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]ethyl]carbamate

trifluoromethyl N-[2-(5-bromo-1H-indol-3-yl)-2-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]ethyl]carbamate (PubChem CID 171343631) has the molecular formula C22H15Br2F3N4O4 and a molecular weight of 616.19 g/mol. Its IUPAC name is trifluoromethyl N-[2-(5-bromo-1H-indol-3-yl)-2-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametrifluoromethyl N-[2-(5-bromo-1H-indol-3-yl)-2-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]ethyl]carbamate
PubChem CID171343631
Molecular FormulaC22H15Br2F3N4O4
Molecular Weight616.19 g/mol
Exact Mass613.94
IUPAC Nametrifluoromethyl N-[2-(5-bromo-1H-indol-3-yl)-2-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]ethyl]carbamate
SMILESO=C(NCC(NC(=O)C(=O)c1c[nH]c2ccc(Br)cc12)c1c[nH]c2ccc(Br)cc12)OC(F)(F)F
InChIInChI=1S/C22H15Br2F3N4O4/c23-10-1-3-16-12(5-10)14(7-28-16)18(9-30-21(34)35-22(25,26)27)31-20(33)19(32)15-8-29-17-4-2-11(24)6-13(15)17/h1-8,18,28-29H,9H2,(H,30,34)(H,31,33)
InChIKeyZZDCNCJDESXRLE-UHFFFAOYSA-N
XLogP5.46
TPSA116.08 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.19
LogP ≤ 55.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of trifluoromethyl N-[2-(5-bromo-1H-indol-3-yl)-2-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]ethyl]carbamate?
The IUPAC name of trifluoromethyl N-[2-(5-bromo-1H-indol-3-yl)-2-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]ethyl]carbamate (CID 171343631) is trifluoromethyl N-[2-(5-bromo-1H-indol-3-yl)-2-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]ethyl]carbamate.
What is the SMILES notation for trifluoromethyl N-[2-(5-bromo-1H-indol-3-yl)-2-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]ethyl]carbamate?
The canonical SMILES for trifluoromethyl N-[2-(5-bromo-1H-indol-3-yl)-2-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]ethyl]carbamate is O=C(NCC(NC(=O)C(=O)c1c[nH]c2ccc(Br)cc12)c1c[nH]c2ccc(Br)cc12)OC(F)(F)F.
What is the InChIKey of trifluoromethyl N-[2-(5-bromo-1H-indol-3-yl)-2-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]ethyl]carbamate?
The InChIKey is ZZDCNCJDESXRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Br2F3N4O4/c23-10-1-3-16-12(5-10)14(7-28-16)18(9-30-21(34)35-22(25,26)27)31-20(33)19(32)15-8-29-17-4-2-11(24)6-13(15)17/h1-8,18,28-29H,9H2,(H,30,34)(H,31,33).
What are the key properties of trifluoromethyl N-[2-(5-bromo-1H-indol-3-yl)-2-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]ethyl]carbamate?
trifluoromethyl N-[2-(5-bromo-1H-indol-3-yl)-2-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]ethyl]carbamate has a molecular weight of 616.19 g/mol, XLogP of 5.46, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethyl N-[2-(5-bromo-1H-indol-3-yl)-2-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]ethyl]carbamate is sourced from PubChem (CID 171343631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).