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

C24H31F2N3O — CID 23515015

IUPAC1-[4-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one
SMILESCC(F)(F)c1cccc(N2CCN(CCCCn3ccc4c3CCCC4=O)CC2)c1
InChIInChI=1S/C24H31F2N3O/c1-24(25,26)19-6-4-7-20(18-19)28-16-14-27(15-17-28)11-2-3-12-29-13-10-21-22(29)8-5-9-23(21)30/h4,6-7,10,13,18H,2-3,5,8-9,11-12,14-17H2,1H3
InChIKeyIVHMJAARKQOZQB-UHFFFAOYSA-N
MW415.53 g/mol
LogP4.72
Rot. Bonds7

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

1-[4-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one (PubChem CID 23515015) has the molecular formula C24H31F2N3O and a molecular weight of 415.53 g/mol. Its IUPAC name is 1-[4-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one.

Molecular Properties

Compound Name1-[4-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one
PubChem CID23515015
Molecular FormulaC24H31F2N3O
Molecular Weight415.53 g/mol
Exact Mass415.24
IUPAC Name1-[4-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one
SMILESCC(F)(F)c1cccc(N2CCN(CCCCn3ccc4c3CCCC4=O)CC2)c1
InChIInChI=1S/C24H31F2N3O/c1-24(25,26)19-6-4-7-20(18-19)28-16-14-27(15-17-28)11-2-3-12-29-13-10-21-22(29)8-5-9-23(21)30/h4,6-7,10,13,18H,2-3,5,8-9,11-12,14-17H2,1H3
InChIKeyIVHMJAARKQOZQB-UHFFFAOYSA-N
XLogP4.72
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one?
The IUPAC name of 1-[4-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one (CID 23515015) is 1-[4-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one.
What is the SMILES notation for 1-[4-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one?
The canonical SMILES for 1-[4-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one is CC(F)(F)c1cccc(N2CCN(CCCCn3ccc4c3CCCC4=O)CC2)c1.
What is the InChIKey of 1-[4-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one?
The InChIKey is IVHMJAARKQOZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F2N3O/c1-24(25,26)19-6-4-7-20(18-19)28-16-14-27(15-17-28)11-2-3-12-29-13-10-21-22(29)8-5-9-23(21)30/h4,6-7,10,13,18H,2-3,5,8-9,11-12,14-17H2,1H3.
What are the key properties of 1-[4-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one?
1-[4-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one has a molecular weight of 415.53 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one is sourced from PubChem (CID 23515015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).