4-(4-chloro-3-fluorophenyl)-3-(3-imidazol-1-ylpropyl)-5-[2-(1H-indol-3-yl)ethylamino]-1H-imidazol-2-one

C25H24ClFN6O — CID 90769747

IUPAC4-(4-chloro-3-fluorophenyl)-3-(3-imidazol-1-ylpropyl)-5-[2-(1H-indol-3-yl)ethylamino]-1H-imidazol-2-one
SMILESO=c1[nH]c(NCCc2c[nH]c3ccccc23)c(-c2ccc(Cl)c(F)c2)n1CCCn1ccnc1
InChIInChI=1S/C25H24ClFN6O/c26-20-7-6-17(14-21(20)27)23-24(29-9-8-18-15-30-22-5-2-1-4-19(18)22)31-25(34)33(23)12-3-11-32-13-10-28-16-32/h1-2,4-7,10,13-16,29-30H,3,8-9,11-12H2,(H,31,34)
InChIKeyOOKMVGWDFZUNOS-UHFFFAOYSA-N
MW478.96 g/mol
LogP5.06
Rot. Bonds9

About 4-(4-chloro-3-fluorophenyl)-3-(3-imidazol-1-ylpropyl)-5-[2-(1H-indol-3-yl)ethylamino]-1H-imidazol-2-one

4-(4-chloro-3-fluorophenyl)-3-(3-imidazol-1-ylpropyl)-5-[2-(1H-indol-3-yl)ethylamino]-1H-imidazol-2-one (PubChem CID 90769747) has the molecular formula C25H24ClFN6O and a molecular weight of 478.96 g/mol. Its IUPAC name is 4-(4-chloro-3-fluorophenyl)-3-(3-imidazol-1-ylpropyl)-5-[2-(1H-indol-3-yl)ethylamino]-1H-imidazol-2-one.

Molecular Properties

Compound Name4-(4-chloro-3-fluorophenyl)-3-(3-imidazol-1-ylpropyl)-5-[2-(1H-indol-3-yl)ethylamino]-1H-imidazol-2-one
PubChem CID90769747
Molecular FormulaC25H24ClFN6O
Molecular Weight478.96 g/mol
Exact Mass478.17
IUPAC Name4-(4-chloro-3-fluorophenyl)-3-(3-imidazol-1-ylpropyl)-5-[2-(1H-indol-3-yl)ethylamino]-1H-imidazol-2-one
SMILESO=c1[nH]c(NCCc2c[nH]c3ccccc23)c(-c2ccc(Cl)c(F)c2)n1CCCn1ccnc1
InChIInChI=1S/C25H24ClFN6O/c26-20-7-6-17(14-21(20)27)23-24(29-9-8-18-15-30-22-5-2-1-4-19(18)22)31-25(34)33(23)12-3-11-32-13-10-28-16-32/h1-2,4-7,10,13-16,29-30H,3,8-9,11-12H2,(H,31,34)
InChIKeyOOKMVGWDFZUNOS-UHFFFAOYSA-N
XLogP5.06
TPSA83.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.96
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-N-ethylpiperidine-1-carboxamide
CID 16129582
3-Imidazol-1-ylmethyl-1H-indole
CID 792486
1-[3-({2-[5-Chloro-1-(4-fluoro-phenyl)-1H-indol-3-yl]-ethyl}-methyl-amino)-propyl]-imidazolidin-2-one
CID 10788685
1-(3-{4-[5-Chloro-1-(4-fluoro-phenyl)-1H-indol-3-yl]-piperidin-1-yl}-propyl)-imidazolidin-2-one
CID 15006460
(3S)-1-[3-(3-chloro-5-fluorophenyl)-5-(4-fluoro-1H-benzimidazol-2-yl)-4-pyridinyl]pyrrolidin-3-amine
CID 139392711
N-[4-fluoro-3-(6-phenyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]pyrrolidine-1-carboxamide
CID 72710598
1-[2-({2-[6-Chloro-1-(4-fluoro-phenyl)-1H-indol-3-yl]-ethyl}-methyl-amino)-ethyl]-imidazolidin-2-one
CID 10645487
3-{3-[4-(4-Chloro-benzyl)-piperazin-1-yl]-propyl}-5-[1,2,4]triazol-4-yl-1H-indole
CID 10741528
Ac-His-DPhe(pCl)-Arg-Trp-NH2
CID 25108215
Ac-Nle-Asp(1)-His-D-Phe(4-Cl)-Arg-D-Trp-D-Lys(1)-NH2
CID 44343363
3-[[5-[(3-chlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-fluoro-1H-indole
CID 168272497
3-[[5-[(3,4-dichlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
CID 168272821

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-fluorophenyl)-3-(3-imidazol-1-ylpropyl)-5-[2-(1H-indol-3-yl)ethylamino]-1H-imidazol-2-one?
The IUPAC name of 4-(4-chloro-3-fluorophenyl)-3-(3-imidazol-1-ylpropyl)-5-[2-(1H-indol-3-yl)ethylamino]-1H-imidazol-2-one (CID 90769747) is 4-(4-chloro-3-fluorophenyl)-3-(3-imidazol-1-ylpropyl)-5-[2-(1H-indol-3-yl)ethylamino]-1H-imidazol-2-one.
What is the SMILES notation for 4-(4-chloro-3-fluorophenyl)-3-(3-imidazol-1-ylpropyl)-5-[2-(1H-indol-3-yl)ethylamino]-1H-imidazol-2-one?
The canonical SMILES for 4-(4-chloro-3-fluorophenyl)-3-(3-imidazol-1-ylpropyl)-5-[2-(1H-indol-3-yl)ethylamino]-1H-imidazol-2-one is O=c1[nH]c(NCCc2c[nH]c3ccccc23)c(-c2ccc(Cl)c(F)c2)n1CCCn1ccnc1.
What is the InChIKey of 4-(4-chloro-3-fluorophenyl)-3-(3-imidazol-1-ylpropyl)-5-[2-(1H-indol-3-yl)ethylamino]-1H-imidazol-2-one?
The InChIKey is OOKMVGWDFZUNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN6O/c26-20-7-6-17(14-21(20)27)23-24(29-9-8-18-15-30-22-5-2-1-4-19(18)22)31-25(34)33(23)12-3-11-32-13-10-28-16-32/h1-2,4-7,10,13-16,29-30H,3,8-9,11-12H2,(H,31,34).
What are the key properties of 4-(4-chloro-3-fluorophenyl)-3-(3-imidazol-1-ylpropyl)-5-[2-(1H-indol-3-yl)ethylamino]-1H-imidazol-2-one?
4-(4-chloro-3-fluorophenyl)-3-(3-imidazol-1-ylpropyl)-5-[2-(1H-indol-3-yl)ethylamino]-1H-imidazol-2-one has a molecular weight of 478.96 g/mol, XLogP of 5.06, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-fluorophenyl)-3-(3-imidazol-1-ylpropyl)-5-[2-(1H-indol-3-yl)ethylamino]-1H-imidazol-2-one is sourced from PubChem (CID 90769747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).