4-chloro-1-[[4-[7-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]methyl]indole-2,3-dione

C23H18ClF3N4O2 — CID 46232424

IUPAC4-chloro-1-[[4-[7-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]methyl]indole-2,3-dione
SMILESO=C1C(=O)N(CN2CCN(c3ccnc4cc(C(F)(F)F)ccc34)CC2)c2cccc(Cl)c21
InChIInChI=1S/C23H18ClF3N4O2/c24-16-2-1-3-19-20(16)21(32)22(33)31(19)13-29-8-10-30(11-9-29)18-6-7-28-17-12-14(23(25,26)27)4-5-15(17)18/h1-7,12H,8-11,13H2
InChIKeyLJQHHHMSBYEMSB-UHFFFAOYSA-N
MW474.87 g/mol
LogP4.22
Rot. Bonds3

About 4-chloro-1-[[4-[7-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]methyl]indole-2,3-dione

4-chloro-1-[[4-[7-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]methyl]indole-2,3-dione (PubChem CID 46232424) has the molecular formula C23H18ClF3N4O2 and a molecular weight of 474.87 g/mol. Its IUPAC name is 4-chloro-1-[[4-[7-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]methyl]indole-2,3-dione.

Molecular Properties

Compound Name4-chloro-1-[[4-[7-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]methyl]indole-2,3-dione
PubChem CID46232424
Molecular FormulaC23H18ClF3N4O2
Molecular Weight474.87 g/mol
Exact Mass474.11
IUPAC Name4-chloro-1-[[4-[7-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]methyl]indole-2,3-dione
SMILESO=C1C(=O)N(CN2CCN(c3ccnc4cc(C(F)(F)F)ccc34)CC2)c2cccc(Cl)c21
InChIInChI=1S/C23H18ClF3N4O2/c24-16-2-1-3-19-20(16)21(32)22(33)31(19)13-29-8-10-30(11-9-29)18-6-7-28-17-12-14(23(25,26)27)4-5-15(17)18/h1-7,12H,8-11,13H2
InChIKeyLJQHHHMSBYEMSB-UHFFFAOYSA-N
XLogP4.22
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.87
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-chloro-1-[[4-[7-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]methyl]indole-2,3-dione with MolForge

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Related Compounds

4-[4-(2-ethoxyethyl)piperazin-1-yl]-7-(trifluoromethyl)quinoline
CID 133401397
(3-hydroxyphenyl)-[4-[7-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]methanone
CID 133400999
7-(trifluoromethyl)-4-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]quinoline
CID 133401314
7-[7-(trifluoromethyl)quinolin-4-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 133412182
1-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indole-2,3-dione
CID 7029286
N-[1-[7-(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]cyclopropanesulfonamide
CID 154575895
1-[2-ethyl-4-[7-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]propan-2-ol
CID 133401394
4-(4-benzylpiperazin-1-yl)-7-chloroquinoline
CID 9114059
5-cyclopropyl-3-[[4-[7-(trifluoromethyl)quinolin-4-yl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
CID 133401435
1-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]indole-2,3-dione
CID 27390427
4-[4-(2-methoxyethoxy)piperidin-1-yl]-7-(trifluoromethyl)quinoline
CID 133448497
7-chloro-4-[4-[3-[4-[3-[4-[3-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]propyl]piperazin-1-yl]propyl]piperazin-1-yl]propyl]piperazin-1-yl]quinoline
CID 11840452

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[[4-[7-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]methyl]indole-2,3-dione?
The IUPAC name of 4-chloro-1-[[4-[7-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]methyl]indole-2,3-dione (CID 46232424) is 4-chloro-1-[[4-[7-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]methyl]indole-2,3-dione.
What is the SMILES notation for 4-chloro-1-[[4-[7-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]methyl]indole-2,3-dione?
The canonical SMILES for 4-chloro-1-[[4-[7-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]methyl]indole-2,3-dione is O=C1C(=O)N(CN2CCN(c3ccnc4cc(C(F)(F)F)ccc34)CC2)c2cccc(Cl)c21.
What is the InChIKey of 4-chloro-1-[[4-[7-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]methyl]indole-2,3-dione?
The InChIKey is LJQHHHMSBYEMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF3N4O2/c24-16-2-1-3-19-20(16)21(32)22(33)31(19)13-29-8-10-30(11-9-29)18-6-7-28-17-12-14(23(25,26)27)4-5-15(17)18/h1-7,12H,8-11,13H2.
What are the key properties of 4-chloro-1-[[4-[7-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]methyl]indole-2,3-dione?
4-chloro-1-[[4-[7-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]methyl]indole-2,3-dione has a molecular weight of 474.87 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[[4-[7-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]methyl]indole-2,3-dione is sourced from PubChem (CID 46232424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).