2,2,2-trifluoro-1-[1-[4-[3-(2,2,2-trifluoroacetyl)indol-1-yl]butyl]indol-3-yl]ethanone

C24H18F6N2O2 — CID 2194300

IUPAC2,2,2-trifluoro-1-[1-[4-[3-(2,2,2-trifluoroacetyl)indol-1-yl]butyl]indol-3-yl]ethanone
SMILESO=C(c1cn(CCCCn2cc(C(=O)C(F)(F)F)c3ccccc32)c2ccccc12)C(F)(F)F
InChIInChI=1S/C24H18F6N2O2/c25-23(26,27)21(33)17-13-31(19-9-3-1-7-15(17)19)11-5-6-12-32-14-18(22(34)24(28,29)30)16-8-2-4-10-20(16)32/h1-4,7-10,13-14H,5-6,11-12H2
InChIKeyGIMSBUVDPSQWRB-UHFFFAOYSA-N
MW480.41 g/mol
LogP6.57
Rot. Bonds7

About 2,2,2-trifluoro-1-[1-[4-[3-(2,2,2-trifluoroacetyl)indol-1-yl]butyl]indol-3-yl]ethanone

2,2,2-trifluoro-1-[1-[4-[3-(2,2,2-trifluoroacetyl)indol-1-yl]butyl]indol-3-yl]ethanone (PubChem CID 2194300) has the molecular formula C24H18F6N2O2 and a molecular weight of 480.41 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[1-[4-[3-(2,2,2-trifluoroacetyl)indol-1-yl]butyl]indol-3-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[1-[4-[3-(2,2,2-trifluoroacetyl)indol-1-yl]butyl]indol-3-yl]ethanone
PubChem CID2194300
Molecular FormulaC24H18F6N2O2
Molecular Weight480.41 g/mol
Exact Mass480.13
IUPAC Name2,2,2-trifluoro-1-[1-[4-[3-(2,2,2-trifluoroacetyl)indol-1-yl]butyl]indol-3-yl]ethanone
SMILESO=C(c1cn(CCCCn2cc(C(=O)C(F)(F)F)c3ccccc32)c2ccccc12)C(F)(F)F
InChIInChI=1S/C24H18F6N2O2/c25-23(26,27)21(33)17-13-31(19-9-3-1-7-15(17)19)11-5-6-12-32-14-18(22(34)24(28,29)30)16-8-2-4-10-20(16)32/h1-4,7-10,13-14H,5-6,11-12H2
InChIKeyGIMSBUVDPSQWRB-UHFFFAOYSA-N
XLogP6.57
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.41
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[1-[4-[3-(2,2,2-trifluoroacetyl)indol-1-yl]butyl]indol-3-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[1-[4-[3-(2,2,2-trifluoroacetyl)indol-1-yl]butyl]indol-3-yl]ethanone (CID 2194300) is 2,2,2-trifluoro-1-[1-[4-[3-(2,2,2-trifluoroacetyl)indol-1-yl]butyl]indol-3-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[1-[4-[3-(2,2,2-trifluoroacetyl)indol-1-yl]butyl]indol-3-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[1-[4-[3-(2,2,2-trifluoroacetyl)indol-1-yl]butyl]indol-3-yl]ethanone is O=C(c1cn(CCCCn2cc(C(=O)C(F)(F)F)c3ccccc32)c2ccccc12)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[1-[4-[3-(2,2,2-trifluoroacetyl)indol-1-yl]butyl]indol-3-yl]ethanone?
The InChIKey is GIMSBUVDPSQWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F6N2O2/c25-23(26,27)21(33)17-13-31(19-9-3-1-7-15(17)19)11-5-6-12-32-14-18(22(34)24(28,29)30)16-8-2-4-10-20(16)32/h1-4,7-10,13-14H,5-6,11-12H2.
What are the key properties of 2,2,2-trifluoro-1-[1-[4-[3-(2,2,2-trifluoroacetyl)indol-1-yl]butyl]indol-3-yl]ethanone?
2,2,2-trifluoro-1-[1-[4-[3-(2,2,2-trifluoroacetyl)indol-1-yl]butyl]indol-3-yl]ethanone has a molecular weight of 480.41 g/mol, XLogP of 6.57, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[1-[4-[3-(2,2,2-trifluoroacetyl)indol-1-yl]butyl]indol-3-yl]ethanone is sourced from PubChem (CID 2194300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).