1-[4-fluoro-3-(1H-indol-2-yl)phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine

C28H38FN5 — CID 140939125

IUPAC1-[4-fluoro-3-(1H-indol-2-yl)phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine
SMILESCC(C)N1CCN(CCNC2CCN(c3ccc(F)c(-c4cc5ccccc5[nH]4)c3)CC2)CC1
InChIInChI=1S/C28H38FN5/c1-21(2)33-17-15-32(16-18-33)14-11-30-23-9-12-34(13-10-23)24-7-8-26(29)25(20-24)28-19-22-5-3-4-6-27(22)31-28/h3-8,19-21,23,30-31H,9-18H2,1-2H3
InChIKeyURKGPIXROVOHIQ-UHFFFAOYSA-N
MW463.65 g/mol
LogP4.56
Rot. Bonds7

About 1-[4-fluoro-3-(1H-indol-2-yl)phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine

1-[4-fluoro-3-(1H-indol-2-yl)phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine (PubChem CID 140939125) has the molecular formula C28H38FN5 and a molecular weight of 463.65 g/mol. Its IUPAC name is 1-[4-fluoro-3-(1H-indol-2-yl)phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine.

Molecular Properties

Compound Name1-[4-fluoro-3-(1H-indol-2-yl)phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine
PubChem CID140939125
Molecular FormulaC28H38FN5
Molecular Weight463.65 g/mol
Exact Mass463.31
IUPAC Name1-[4-fluoro-3-(1H-indol-2-yl)phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine
SMILESCC(C)N1CCN(CCNC2CCN(c3ccc(F)c(-c4cc5ccccc5[nH]4)c3)CC2)CC1
InChIInChI=1S/C28H38FN5/c1-21(2)33-17-15-32(16-18-33)14-11-30-23-9-12-34(13-10-23)24-7-8-26(29)25(20-24)28-19-22-5-3-4-6-27(22)31-28/h3-8,19-21,23,30-31H,9-18H2,1-2H3
InChIKeyURKGPIXROVOHIQ-UHFFFAOYSA-N
XLogP4.56
TPSA37.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.65
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-3-(1H-indol-2-yl)phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine?
The IUPAC name of 1-[4-fluoro-3-(1H-indol-2-yl)phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine (CID 140939125) is 1-[4-fluoro-3-(1H-indol-2-yl)phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine.
What is the SMILES notation for 1-[4-fluoro-3-(1H-indol-2-yl)phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine?
The canonical SMILES for 1-[4-fluoro-3-(1H-indol-2-yl)phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine is CC(C)N1CCN(CCNC2CCN(c3ccc(F)c(-c4cc5ccccc5[nH]4)c3)CC2)CC1.
What is the InChIKey of 1-[4-fluoro-3-(1H-indol-2-yl)phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine?
The InChIKey is URKGPIXROVOHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38FN5/c1-21(2)33-17-15-32(16-18-33)14-11-30-23-9-12-34(13-10-23)24-7-8-26(29)25(20-24)28-19-22-5-3-4-6-27(22)31-28/h3-8,19-21,23,30-31H,9-18H2,1-2H3.
What are the key properties of 1-[4-fluoro-3-(1H-indol-2-yl)phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine?
1-[4-fluoro-3-(1H-indol-2-yl)phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine has a molecular weight of 463.65 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-3-(1H-indol-2-yl)phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine is sourced from PubChem (CID 140939125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).