2-[5-bromo-3-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide

C24H21BrF3N3O3 — CID 21374199

IUPAC2-[5-bromo-3-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)Cn1cc(/C=C2/C(=O)Nc3cc(C(F)(F)F)ccc32)c2cc(Br)ccc21
InChIInChI=1S/C24H21BrF3N3O3/c1-34-8-2-7-29-22(32)13-31-12-14(18-11-16(25)4-6-21(18)31)9-19-17-5-3-15(24(26,27)28)10-20(17)30-23(19)33/h3-6,9-12H,2,7-8,13H2,1H3,(H,29,32)(H,30,33)/b19-9+
InChIKeyQTDSFFHUESRTGE-DJKKODMXSA-N
MW536.35 g/mol
LogP5.07
Rot. Bonds7

About 2-[5-bromo-3-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide

2-[5-bromo-3-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide (PubChem CID 21374199) has the molecular formula C24H21BrF3N3O3 and a molecular weight of 536.35 g/mol. Its IUPAC name is 2-[5-bromo-3-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide.

Molecular Properties

Compound Name2-[5-bromo-3-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide
PubChem CID21374199
Molecular FormulaC24H21BrF3N3O3
Molecular Weight536.35 g/mol
Exact Mass535.07
IUPAC Name2-[5-bromo-3-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)Cn1cc(/C=C2/C(=O)Nc3cc(C(F)(F)F)ccc32)c2cc(Br)ccc21
InChIInChI=1S/C24H21BrF3N3O3/c1-34-8-2-7-29-22(32)13-31-12-14(18-11-16(25)4-6-21(18)31)9-19-17-5-3-15(24(26,27)28)10-20(17)30-23(19)33/h3-6,9-12H,2,7-8,13H2,1H3,(H,29,32)(H,30,33)/b19-9+
InChIKeyQTDSFFHUESRTGE-DJKKODMXSA-N
XLogP5.07
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.35
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_L(4)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-3-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide?
The IUPAC name of 2-[5-bromo-3-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide (CID 21374199) is 2-[5-bromo-3-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide.
What is the SMILES notation for 2-[5-bromo-3-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide?
The canonical SMILES for 2-[5-bromo-3-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide is COCCCNC(=O)Cn1cc(/C=C2/C(=O)Nc3cc(C(F)(F)F)ccc32)c2cc(Br)ccc21.
What is the InChIKey of 2-[5-bromo-3-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide?
The InChIKey is QTDSFFHUESRTGE-DJKKODMXSA-N. The full InChI is InChI=1S/C24H21BrF3N3O3/c1-34-8-2-7-29-22(32)13-31-12-14(18-11-16(25)4-6-21(18)31)9-19-17-5-3-15(24(26,27)28)10-20(17)30-23(19)33/h3-6,9-12H,2,7-8,13H2,1H3,(H,29,32)(H,30,33)/b19-9+.
What are the key properties of 2-[5-bromo-3-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide?
2-[5-bromo-3-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide has a molecular weight of 536.35 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-3-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 21374199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).