8-chloro-2-[5-(difluoromethoxy)-1-(2-piperazin-1-ylethyl)indol-2-yl]quinoline

C24H23ClF2N4O — CID 177342509

IUPAC8-chloro-2-[5-(difluoromethoxy)-1-(2-piperazin-1-ylethyl)indol-2-yl]quinoline
SMILESFC(F)Oc1ccc2c(c1)cc(-c1ccc3cccc(Cl)c3n1)n2CCN1CCNCC1
InChIInChI=1S/C24H23ClF2N4O/c25-19-3-1-2-16-4-6-20(29-23(16)19)22-15-17-14-18(32-24(26)27)5-7-21(17)31(22)13-12-30-10-8-28-9-11-30/h1-7,14-15,24,28H,8-13H2
InChIKeyPHEBWULVSKMTKG-UHFFFAOYSA-N
MW456.92 g/mol
LogP5.02
Rot. Bonds6

About 8-chloro-2-[5-(difluoromethoxy)-1-(2-piperazin-1-ylethyl)indol-2-yl]quinoline

8-chloro-2-[5-(difluoromethoxy)-1-(2-piperazin-1-ylethyl)indol-2-yl]quinoline (PubChem CID 177342509) has the molecular formula C24H23ClF2N4O and a molecular weight of 456.92 g/mol. Its IUPAC name is 8-chloro-2-[5-(difluoromethoxy)-1-(2-piperazin-1-ylethyl)indol-2-yl]quinoline.

Molecular Properties

Compound Name8-chloro-2-[5-(difluoromethoxy)-1-(2-piperazin-1-ylethyl)indol-2-yl]quinoline
PubChem CID177342509
Molecular FormulaC24H23ClF2N4O
Molecular Weight456.92 g/mol
Exact Mass456.15
IUPAC Name8-chloro-2-[5-(difluoromethoxy)-1-(2-piperazin-1-ylethyl)indol-2-yl]quinoline
SMILESFC(F)Oc1ccc2c(c1)cc(-c1ccc3cccc(Cl)c3n1)n2CCN1CCNCC1
InChIInChI=1S/C24H23ClF2N4O/c25-19-3-1-2-16-4-6-20(29-23(16)19)22-15-17-14-18(32-24(26)27)5-7-21(17)31(22)13-12-30-10-8-28-9-11-30/h1-7,14-15,24,28H,8-13H2
InChIKeyPHEBWULVSKMTKG-UHFFFAOYSA-N
XLogP5.02
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.92
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-[5-(difluoromethoxy)-1-(2-piperazin-1-ylethyl)indol-2-yl]quinoline?
The IUPAC name of 8-chloro-2-[5-(difluoromethoxy)-1-(2-piperazin-1-ylethyl)indol-2-yl]quinoline (CID 177342509) is 8-chloro-2-[5-(difluoromethoxy)-1-(2-piperazin-1-ylethyl)indol-2-yl]quinoline.
What is the SMILES notation for 8-chloro-2-[5-(difluoromethoxy)-1-(2-piperazin-1-ylethyl)indol-2-yl]quinoline?
The canonical SMILES for 8-chloro-2-[5-(difluoromethoxy)-1-(2-piperazin-1-ylethyl)indol-2-yl]quinoline is FC(F)Oc1ccc2c(c1)cc(-c1ccc3cccc(Cl)c3n1)n2CCN1CCNCC1.
What is the InChIKey of 8-chloro-2-[5-(difluoromethoxy)-1-(2-piperazin-1-ylethyl)indol-2-yl]quinoline?
The InChIKey is PHEBWULVSKMTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF2N4O/c25-19-3-1-2-16-4-6-20(29-23(16)19)22-15-17-14-18(32-24(26)27)5-7-21(17)31(22)13-12-30-10-8-28-9-11-30/h1-7,14-15,24,28H,8-13H2.
What are the key properties of 8-chloro-2-[5-(difluoromethoxy)-1-(2-piperazin-1-ylethyl)indol-2-yl]quinoline?
8-chloro-2-[5-(difluoromethoxy)-1-(2-piperazin-1-ylethyl)indol-2-yl]quinoline has a molecular weight of 456.92 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-[5-(difluoromethoxy)-1-(2-piperazin-1-ylethyl)indol-2-yl]quinoline is sourced from PubChem (CID 177342509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).