1-[2-chloro-4-[5-fluoro-2-hydroxy-3-(4-piperazin-1-yl-1H-indol-6-yl)phenyl]phenyl]-3-methylimidazol-2-one

C28H25ClFN5O2 — CID 166166028

IUPAC1-[2-chloro-4-[5-fluoro-2-hydroxy-3-(4-piperazin-1-yl-1H-indol-6-yl)phenyl]phenyl]-3-methylimidazol-2-one
SMILESCn1ccn(-c2ccc(-c3cc(F)cc(-c4cc(N5CCNCC5)c5cc[nH]c5c4)c3O)cc2Cl)c1=O
InChIInChI=1S/C28H25ClFN5O2/c1-33-10-11-35(28(33)37)25-3-2-17(12-23(25)29)21-15-19(30)16-22(27(21)36)18-13-24-20(4-5-32-24)26(14-18)34-8-6-31-7-9-34/h2-5,10-16,31-32,36H,6-9H2,1H3
InChIKeySLRVIFFLSCTJGS-UHFFFAOYSA-N
MW517.99 g/mol
LogP4.90
Rot. Bonds4

About 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-(4-piperazin-1-yl-1H-indol-6-yl)phenyl]phenyl]-3-methylimidazol-2-one

1-[2-chloro-4-[5-fluoro-2-hydroxy-3-(4-piperazin-1-yl-1H-indol-6-yl)phenyl]phenyl]-3-methylimidazol-2-one (PubChem CID 166166028) has the molecular formula C28H25ClFN5O2 and a molecular weight of 517.99 g/mol. Its IUPAC name is 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-(4-piperazin-1-yl-1H-indol-6-yl)phenyl]phenyl]-3-methylimidazol-2-one.

Molecular Properties

Compound Name1-[2-chloro-4-[5-fluoro-2-hydroxy-3-(4-piperazin-1-yl-1H-indol-6-yl)phenyl]phenyl]-3-methylimidazol-2-one
PubChem CID166166028
Molecular FormulaC28H25ClFN5O2
Molecular Weight517.99 g/mol
Exact Mass517.17
IUPAC Name1-[2-chloro-4-[5-fluoro-2-hydroxy-3-(4-piperazin-1-yl-1H-indol-6-yl)phenyl]phenyl]-3-methylimidazol-2-one
SMILESCn1ccn(-c2ccc(-c3cc(F)cc(-c4cc(N5CCNCC5)c5cc[nH]c5c4)c3O)cc2Cl)c1=O
InChIInChI=1S/C28H25ClFN5O2/c1-33-10-11-35(28(33)37)25-3-2-17(12-23(25)29)21-15-19(30)16-22(27(21)36)18-13-24-20(4-5-32-24)26(14-18)34-8-6-31-7-9-34/h2-5,10-16,31-32,36H,6-9H2,1H3
InChIKeySLRVIFFLSCTJGS-UHFFFAOYSA-N
XLogP4.90
TPSA78.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.99
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-(4-piperazin-1-yl-1H-indol-6-yl)phenyl]phenyl]-3-methylimidazol-2-one?
The IUPAC name of 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-(4-piperazin-1-yl-1H-indol-6-yl)phenyl]phenyl]-3-methylimidazol-2-one (CID 166166028) is 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-(4-piperazin-1-yl-1H-indol-6-yl)phenyl]phenyl]-3-methylimidazol-2-one.
What is the SMILES notation for 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-(4-piperazin-1-yl-1H-indol-6-yl)phenyl]phenyl]-3-methylimidazol-2-one?
The canonical SMILES for 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-(4-piperazin-1-yl-1H-indol-6-yl)phenyl]phenyl]-3-methylimidazol-2-one is Cn1ccn(-c2ccc(-c3cc(F)cc(-c4cc(N5CCNCC5)c5cc[nH]c5c4)c3O)cc2Cl)c1=O.
What is the InChIKey of 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-(4-piperazin-1-yl-1H-indol-6-yl)phenyl]phenyl]-3-methylimidazol-2-one?
The InChIKey is SLRVIFFLSCTJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClFN5O2/c1-33-10-11-35(28(33)37)25-3-2-17(12-23(25)29)21-15-19(30)16-22(27(21)36)18-13-24-20(4-5-32-24)26(14-18)34-8-6-31-7-9-34/h2-5,10-16,31-32,36H,6-9H2,1H3.
What are the key properties of 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-(4-piperazin-1-yl-1H-indol-6-yl)phenyl]phenyl]-3-methylimidazol-2-one?
1-[2-chloro-4-[5-fluoro-2-hydroxy-3-(4-piperazin-1-yl-1H-indol-6-yl)phenyl]phenyl]-3-methylimidazol-2-one has a molecular weight of 517.99 g/mol, XLogP of 4.90, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-(4-piperazin-1-yl-1H-indol-6-yl)phenyl]phenyl]-3-methylimidazol-2-one is sourced from PubChem (CID 166166028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).