1-[3-(5-fluoro-1H-indol-2-yl)phenyl]-N-[[1-(4-propan-2-ylpiperazin-1-yl)cyclobutyl]methyl]piperidin-4-amine

C31H42FN5 — CID 140939044

IUPAC1-[3-(5-fluoro-1H-indol-2-yl)phenyl]-N-[[1-(4-propan-2-ylpiperazin-1-yl)cyclobutyl]methyl]piperidin-4-amine
SMILESCC(C)N1CCN(C2(CNC3CCN(c4cccc(-c5cc6cc(F)ccc6[nH]5)c4)CC3)CCC2)CC1
InChIInChI=1S/C31H42FN5/c1-23(2)35-15-17-37(18-16-35)31(11-4-12-31)22-33-27-9-13-36(14-10-27)28-6-3-5-24(20-28)30-21-25-19-26(32)7-8-29(25)34-30/h3,5-8,19-21,23,27,33-34H,4,9-18,22H2,1-2H3
InChIKeyXZUFBRDDLFMSRV-UHFFFAOYSA-N
MW503.71 g/mol
LogP5.48
Rot. Bonds7

About 1-[3-(5-fluoro-1H-indol-2-yl)phenyl]-N-[[1-(4-propan-2-ylpiperazin-1-yl)cyclobutyl]methyl]piperidin-4-amine

1-[3-(5-fluoro-1H-indol-2-yl)phenyl]-N-[[1-(4-propan-2-ylpiperazin-1-yl)cyclobutyl]methyl]piperidin-4-amine (PubChem CID 140939044) has the molecular formula C31H42FN5 and a molecular weight of 503.71 g/mol. Its IUPAC name is 1-[3-(5-fluoro-1H-indol-2-yl)phenyl]-N-[[1-(4-propan-2-ylpiperazin-1-yl)cyclobutyl]methyl]piperidin-4-amine.

Molecular Properties

Compound Name1-[3-(5-fluoro-1H-indol-2-yl)phenyl]-N-[[1-(4-propan-2-ylpiperazin-1-yl)cyclobutyl]methyl]piperidin-4-amine
PubChem CID140939044
Molecular FormulaC31H42FN5
Molecular Weight503.71 g/mol
Exact Mass503.34
IUPAC Name1-[3-(5-fluoro-1H-indol-2-yl)phenyl]-N-[[1-(4-propan-2-ylpiperazin-1-yl)cyclobutyl]methyl]piperidin-4-amine
SMILESCC(C)N1CCN(C2(CNC3CCN(c4cccc(-c5cc6cc(F)ccc6[nH]5)c4)CC3)CCC2)CC1
InChIInChI=1S/C31H42FN5/c1-23(2)35-15-17-37(18-16-35)31(11-4-12-31)22-33-27-9-13-36(14-10-27)28-6-3-5-24(20-28)30-21-25-19-26(32)7-8-29(25)34-30/h3,5-8,19-21,23,27,33-34H,4,9-18,22H2,1-2H3
InChIKeyXZUFBRDDLFMSRV-UHFFFAOYSA-N
XLogP5.48
TPSA37.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.71
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-fluoro-1H-indol-2-yl)phenyl]-N-[[1-(4-propan-2-ylpiperazin-1-yl)cyclobutyl]methyl]piperidin-4-amine?
The IUPAC name of 1-[3-(5-fluoro-1H-indol-2-yl)phenyl]-N-[[1-(4-propan-2-ylpiperazin-1-yl)cyclobutyl]methyl]piperidin-4-amine (CID 140939044) is 1-[3-(5-fluoro-1H-indol-2-yl)phenyl]-N-[[1-(4-propan-2-ylpiperazin-1-yl)cyclobutyl]methyl]piperidin-4-amine.
What is the SMILES notation for 1-[3-(5-fluoro-1H-indol-2-yl)phenyl]-N-[[1-(4-propan-2-ylpiperazin-1-yl)cyclobutyl]methyl]piperidin-4-amine?
The canonical SMILES for 1-[3-(5-fluoro-1H-indol-2-yl)phenyl]-N-[[1-(4-propan-2-ylpiperazin-1-yl)cyclobutyl]methyl]piperidin-4-amine is CC(C)N1CCN(C2(CNC3CCN(c4cccc(-c5cc6cc(F)ccc6[nH]5)c4)CC3)CCC2)CC1.
What is the InChIKey of 1-[3-(5-fluoro-1H-indol-2-yl)phenyl]-N-[[1-(4-propan-2-ylpiperazin-1-yl)cyclobutyl]methyl]piperidin-4-amine?
The InChIKey is XZUFBRDDLFMSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42FN5/c1-23(2)35-15-17-37(18-16-35)31(11-4-12-31)22-33-27-9-13-36(14-10-27)28-6-3-5-24(20-28)30-21-25-19-26(32)7-8-29(25)34-30/h3,5-8,19-21,23,27,33-34H,4,9-18,22H2,1-2H3.
What are the key properties of 1-[3-(5-fluoro-1H-indol-2-yl)phenyl]-N-[[1-(4-propan-2-ylpiperazin-1-yl)cyclobutyl]methyl]piperidin-4-amine?
1-[3-(5-fluoro-1H-indol-2-yl)phenyl]-N-[[1-(4-propan-2-ylpiperazin-1-yl)cyclobutyl]methyl]piperidin-4-amine has a molecular weight of 503.71 g/mol, XLogP of 5.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-fluoro-1H-indol-2-yl)phenyl]-N-[[1-(4-propan-2-ylpiperazin-1-yl)cyclobutyl]methyl]piperidin-4-amine is sourced from PubChem (CID 140939044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).