2-oxo-N-[3-[4-[3-[[2-oxo-2-[6-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]propylamino]butylamino]propyl]-2-[6-(trifluoromethyl)-1H-indol-3-yl]acetamide;bis(2,2,2-trifluoroacetic acid)

C36H36F12N6O8 — CID 155525068

IUPAC2-oxo-N-[3-[4-[3-[[2-oxo-2-[6-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]propylamino]butylamino]propyl]-2-[6-(trifluoromethyl)-1H-indol-3-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(NCCCNCCCCNCCCNC(=O)C(=O)c1c[nH]c2cc(C(F)(F)F)ccc12)C(=O)c1c[nH]c2cc(C(F)(F)F)ccc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C32H34F6N6O4.2C2HF3O2/c33-31(34,35)19-5-7-21-23(17-43-25(21)15-19)27(45)29(47)41-13-3-11-39-9-1-2-10-40-12-4-14-42-30(48)28(46)24-18-44-26-16-20(32(36,37)38)6-8-22(24)26;2*3-2(4,5)1(6)7/h5-8,15-18,39-40,43-44H,1-4,9-14H2,(H,41,47)(H,42,48);2*(H,6,7)
InChIKeyCVJNOWNTLJDPHU-UHFFFAOYSA-N
MW908.69 g/mol
LogP5.99
Rot. Bonds17

About 2-oxo-N-[3-[4-[3-[[2-oxo-2-[6-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]propylamino]butylamino]propyl]-2-[6-(trifluoromethyl)-1H-indol-3-yl]acetamide;bis(2,2,2-trifluoroacetic acid)

2-oxo-N-[3-[4-[3-[[2-oxo-2-[6-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]propylamino]butylamino]propyl]-2-[6-(trifluoromethyl)-1H-indol-3-yl]acetamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155525068) has the molecular formula C36H36F12N6O8 and a molecular weight of 908.69 g/mol. Its IUPAC name is 2-oxo-N-[3-[4-[3-[[2-oxo-2-[6-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]propylamino]butylamino]propyl]-2-[6-(trifluoromethyl)-1H-indol-3-yl]acetamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-oxo-N-[3-[4-[3-[[2-oxo-2-[6-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]propylamino]butylamino]propyl]-2-[6-(trifluoromethyl)-1H-indol-3-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID155525068
Molecular FormulaC36H36F12N6O8
Molecular Weight908.69 g/mol
Exact Mass908.24
IUPAC Name2-oxo-N-[3-[4-[3-[[2-oxo-2-[6-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]propylamino]butylamino]propyl]-2-[6-(trifluoromethyl)-1H-indol-3-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(NCCCNCCCCNCCCNC(=O)C(=O)c1c[nH]c2cc(C(F)(F)F)ccc12)C(=O)c1c[nH]c2cc(C(F)(F)F)ccc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C32H34F6N6O4.2C2HF3O2/c33-31(34,35)19-5-7-21-23(17-43-25(21)15-19)27(45)29(47)41-13-3-11-39-9-1-2-10-40-12-4-14-42-30(48)28(46)24-18-44-26-16-20(32(36,37)38)6-8-22(24)26;2*3-2(4,5)1(6)7/h5-8,15-18,39-40,43-44H,1-4,9-14H2,(H,41,47)(H,42,48);2*(H,6,7)
InChIKeyCVJNOWNTLJDPHU-UHFFFAOYSA-N
XLogP5.99
TPSA222.58 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500908.69
LogP ≤ 55.99
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-oxo-N-[3-[4-[3-[[2-oxo-2-[6-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]propylamino]butylamino]propyl]-2-[6-(trifluoromethyl)-1H-indol-3-yl]acetamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

2-(6-bromo-1H-indol-3-yl)-N-[3-[10-[3-[[2-(6-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]decylamino]propyl]-2-oxoacetamide
CID 155519812
2-(7-methyl-1H-indol-3-yl)-N-[3-[4-[3-[[2-(7-methyl-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propyl]-2-oxoacetamide;bis(2,2,2-trifluoroacetic acid)
CID 155518696
methyl 2-oxo-2-[6-(trifluoromethyl)-1H-indol-3-yl]acetate
CID 11818094
methyl 3-oxo-3-[6-(trifluoromethyl)-1H-indol-3-yl]propanoate
CID 82667620
2-(6-chloro-1H-indol-3-yl)-2-oxo-N-(3-phenylpropyl)acetamide
CID 113208798
2-(6-fluoro-1H-indol-3-yl)-N-(3-methylbutyl)-2-oxoacetamide
CID 113208619
N-butyl-2-(5-fluoro-1H-indol-3-yl)-2-oxoacetamide
CID 113208017
4-azaniumylbutyl-[3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]propyl]azanium;bis(2,2,2-trifluoroacetate)
CID 54581262
2-(6-bromo-1H-indol-3-yl)-N-[2-(6-bromo-1H-indol-3-yl)ethyl]-2-oxoacetamide
CID 118899491
N-[3-(N-ethylanilino)propyl]-2-(1H-indol-3-yl)-2-oxoacetamide
CID 7087100
2-(6-fluoro-1H-indol-3-yl)-N-[2-(2-fluorophenyl)ethyl]-2-oxoacetamide
CID 113208583
2-amino-2-[6-(trifluoromethyl)-1H-indol-3-yl]acetic acid
CID 115073427

Frequently Asked Questions

What is the IUPAC name of 2-oxo-N-[3-[4-[3-[[2-oxo-2-[6-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]propylamino]butylamino]propyl]-2-[6-(trifluoromethyl)-1H-indol-3-yl]acetamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-oxo-N-[3-[4-[3-[[2-oxo-2-[6-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]propylamino]butylamino]propyl]-2-[6-(trifluoromethyl)-1H-indol-3-yl]acetamide;bis(2,2,2-trifluoroacetic acid) (CID 155525068) is 2-oxo-N-[3-[4-[3-[[2-oxo-2-[6-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]propylamino]butylamino]propyl]-2-[6-(trifluoromethyl)-1H-indol-3-yl]acetamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-oxo-N-[3-[4-[3-[[2-oxo-2-[6-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]propylamino]butylamino]propyl]-2-[6-(trifluoromethyl)-1H-indol-3-yl]acetamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-oxo-N-[3-[4-[3-[[2-oxo-2-[6-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]propylamino]butylamino]propyl]-2-[6-(trifluoromethyl)-1H-indol-3-yl]acetamide;bis(2,2,2-trifluoroacetic acid) is O=C(NCCCNCCCCNCCCNC(=O)C(=O)c1c[nH]c2cc(C(F)(F)F)ccc12)C(=O)c1c[nH]c2cc(C(F)(F)F)ccc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-oxo-N-[3-[4-[3-[[2-oxo-2-[6-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]propylamino]butylamino]propyl]-2-[6-(trifluoromethyl)-1H-indol-3-yl]acetamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is CVJNOWNTLJDPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F6N6O4.2C2HF3O2/c33-31(34,35)19-5-7-21-23(17-43-25(21)15-19)27(45)29(47)41-13-3-11-39-9-1-2-10-40-12-4-14-42-30(48)28(46)24-18-44-26-16-20(32(36,37)38)6-8-22(24)26;2*3-2(4,5)1(6)7/h5-8,15-18,39-40,43-44H,1-4,9-14H2,(H,41,47)(H,42,48);2*(H,6,7).
What are the key properties of 2-oxo-N-[3-[4-[3-[[2-oxo-2-[6-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]propylamino]butylamino]propyl]-2-[6-(trifluoromethyl)-1H-indol-3-yl]acetamide;bis(2,2,2-trifluoroacetic acid)?
2-oxo-N-[3-[4-[3-[[2-oxo-2-[6-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]propylamino]butylamino]propyl]-2-[6-(trifluoromethyl)-1H-indol-3-yl]acetamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 908.69 g/mol, XLogP of 5.99, 17 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-N-[3-[4-[3-[[2-oxo-2-[6-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]propylamino]butylamino]propyl]-2-[6-(trifluoromethyl)-1H-indol-3-yl]acetamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155525068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).