1-[3-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one

C23H29F2N3O — CID 23515010

IUPAC1-[3-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one
SMILESCC(F)(F)c1cccc(N2CCN(CCCn3ccc4c3CCCC4=O)CC2)c1
InChIInChI=1S/C23H29F2N3O/c1-23(24,25)18-5-2-6-19(17-18)27-15-13-26(14-16-27)10-4-11-28-12-9-20-21(28)7-3-8-22(20)29/h2,5-6,9,12,17H,3-4,7-8,10-11,13-16H2,1H3
InChIKeyWYGYBIRBQNRHGI-UHFFFAOYSA-N
MW401.50 g/mol
LogP4.33
Rot. Bonds6

About 1-[3-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one

1-[3-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one (PubChem CID 23515010) has the molecular formula C23H29F2N3O and a molecular weight of 401.50 g/mol. Its IUPAC name is 1-[3-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one.

Molecular Properties

Compound Name1-[3-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one
PubChem CID23515010
Molecular FormulaC23H29F2N3O
Molecular Weight401.50 g/mol
Exact Mass401.23
IUPAC Name1-[3-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one
SMILESCC(F)(F)c1cccc(N2CCN(CCCn3ccc4c3CCCC4=O)CC2)c1
InChIInChI=1S/C23H29F2N3O/c1-23(24,25)18-5-2-6-19(17-18)27-15-13-26(14-16-27)10-4-11-28-12-9-20-21(28)7-3-8-22(20)29/h2,5-6,9,12,17H,3-4,7-8,10-11,13-16H2,1H3
InChIKeyWYGYBIRBQNRHGI-UHFFFAOYSA-N
XLogP4.33
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one?
The IUPAC name of 1-[3-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one (CID 23515010) is 1-[3-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one.
What is the SMILES notation for 1-[3-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one?
The canonical SMILES for 1-[3-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one is CC(F)(F)c1cccc(N2CCN(CCCn3ccc4c3CCCC4=O)CC2)c1.
What is the InChIKey of 1-[3-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one?
The InChIKey is WYGYBIRBQNRHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F2N3O/c1-23(24,25)18-5-2-6-19(17-18)27-15-13-26(14-16-27)10-4-11-28-12-9-20-21(28)7-3-8-22(20)29/h2,5-6,9,12,17H,3-4,7-8,10-11,13-16H2,1H3.
What are the key properties of 1-[3-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one?
1-[3-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one has a molecular weight of 401.50 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]propyl]-6,7-dihydro-5H-indol-4-one is sourced from PubChem (CID 23515010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).