3-[[1-[3-(5-fluoro-1H-indol-2-yl)phenyl]piperidin-4-yl]amino]-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one

C29H38FN5O — CID 140939070

IUPAC3-[[1-[3-(5-fluoro-1H-indol-2-yl)phenyl]piperidin-4-yl]amino]-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one
SMILESCC(C)N1CCN(C(=O)CCNC2CCN(c3cccc(-c4cc5cc(F)ccc5[nH]4)c3)CC2)CC1
InChIInChI=1S/C29H38FN5O/c1-21(2)33-14-16-35(17-15-33)29(36)8-11-31-25-9-12-34(13-10-25)26-5-3-4-22(19-26)28-20-23-18-24(30)6-7-27(23)32-28/h3-7,18-21,25,31-32H,8-17H2,1-2H3
InChIKeyONNZBWRDFXPSNM-UHFFFAOYSA-N
MW491.66 g/mol
LogP4.48
Rot. Bonds7

About 3-[[1-[3-(5-fluoro-1H-indol-2-yl)phenyl]piperidin-4-yl]amino]-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one

3-[[1-[3-(5-fluoro-1H-indol-2-yl)phenyl]piperidin-4-yl]amino]-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one (PubChem CID 140939070) has the molecular formula C29H38FN5O and a molecular weight of 491.66 g/mol. Its IUPAC name is 3-[[1-[3-(5-fluoro-1H-indol-2-yl)phenyl]piperidin-4-yl]amino]-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[[1-[3-(5-fluoro-1H-indol-2-yl)phenyl]piperidin-4-yl]amino]-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one
PubChem CID140939070
Molecular FormulaC29H38FN5O
Molecular Weight491.66 g/mol
Exact Mass491.31
IUPAC Name3-[[1-[3-(5-fluoro-1H-indol-2-yl)phenyl]piperidin-4-yl]amino]-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one
SMILESCC(C)N1CCN(C(=O)CCNC2CCN(c3cccc(-c4cc5cc(F)ccc5[nH]4)c3)CC2)CC1
InChIInChI=1S/C29H38FN5O/c1-21(2)33-14-16-35(17-15-33)29(36)8-11-31-25-9-12-34(13-10-25)26-5-3-4-22(19-26)28-20-23-18-24(30)6-7-27(23)32-28/h3-7,18-21,25,31-32H,8-17H2,1-2H3
InChIKeyONNZBWRDFXPSNM-UHFFFAOYSA-N
XLogP4.48
TPSA54.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.66
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[3-(5-fluoro-1H-indol-2-yl)phenyl]piperidin-4-yl]amino]-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-[[1-[3-(5-fluoro-1H-indol-2-yl)phenyl]piperidin-4-yl]amino]-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one (CID 140939070) is 3-[[1-[3-(5-fluoro-1H-indol-2-yl)phenyl]piperidin-4-yl]amino]-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-[[1-[3-(5-fluoro-1H-indol-2-yl)phenyl]piperidin-4-yl]amino]-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-[[1-[3-(5-fluoro-1H-indol-2-yl)phenyl]piperidin-4-yl]amino]-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one is CC(C)N1CCN(C(=O)CCNC2CCN(c3cccc(-c4cc5cc(F)ccc5[nH]4)c3)CC2)CC1.
What is the InChIKey of 3-[[1-[3-(5-fluoro-1H-indol-2-yl)phenyl]piperidin-4-yl]amino]-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one?
The InChIKey is ONNZBWRDFXPSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38FN5O/c1-21(2)33-14-16-35(17-15-33)29(36)8-11-31-25-9-12-34(13-10-25)26-5-3-4-22(19-26)28-20-23-18-24(30)6-7-27(23)32-28/h3-7,18-21,25,31-32H,8-17H2,1-2H3.
What are the key properties of 3-[[1-[3-(5-fluoro-1H-indol-2-yl)phenyl]piperidin-4-yl]amino]-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one?
3-[[1-[3-(5-fluoro-1H-indol-2-yl)phenyl]piperidin-4-yl]amino]-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one has a molecular weight of 491.66 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[3-(5-fluoro-1H-indol-2-yl)phenyl]piperidin-4-yl]amino]-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 140939070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).