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

C29H41N5 — CID 140939133

IUPACN-[2-(4-butan-2-ylpiperazin-1-yl)ethyl]-1-[3-(1H-indol-2-yl)phenyl]piperidin-4-amine
SMILESCCC(C)N1CCN(CCNC2CCN(c3cccc(-c4cc5ccccc5[nH]4)c3)CC2)CC1
InChIInChI=1S/C29H41N5/c1-3-23(2)33-19-17-32(18-20-33)16-13-30-26-11-14-34(15-12-26)27-9-6-8-24(21-27)29-22-25-7-4-5-10-28(25)31-29/h4-10,21-23,26,30-31H,3,11-20H2,1-2H3
InChIKeyPLCIEIPHKKZFQF-UHFFFAOYSA-N
MW459.68 g/mol
LogP4.81
Rot. Bonds8

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

N-[2-(4-butan-2-ylpiperazin-1-yl)ethyl]-1-[3-(1H-indol-2-yl)phenyl]piperidin-4-amine (PubChem CID 140939133) has the molecular formula C29H41N5 and a molecular weight of 459.68 g/mol. Its IUPAC name is N-[2-(4-butan-2-ylpiperazin-1-yl)ethyl]-1-[3-(1H-indol-2-yl)phenyl]piperidin-4-amine.

Molecular Properties

Compound NameN-[2-(4-butan-2-ylpiperazin-1-yl)ethyl]-1-[3-(1H-indol-2-yl)phenyl]piperidin-4-amine
PubChem CID140939133
Molecular FormulaC29H41N5
Molecular Weight459.68 g/mol
Exact Mass459.34
IUPAC NameN-[2-(4-butan-2-ylpiperazin-1-yl)ethyl]-1-[3-(1H-indol-2-yl)phenyl]piperidin-4-amine
SMILESCCC(C)N1CCN(CCNC2CCN(c3cccc(-c4cc5ccccc5[nH]4)c3)CC2)CC1
InChIInChI=1S/C29H41N5/c1-3-23(2)33-19-17-32(18-20-33)16-13-30-26-11-14-34(15-12-26)27-9-6-8-24(21-27)29-22-25-7-4-5-10-28(25)31-29/h4-10,21-23,26,30-31H,3,11-20H2,1-2H3
InChIKeyPLCIEIPHKKZFQF-UHFFFAOYSA-N
XLogP4.81
TPSA37.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.68
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-butan-2-ylpiperazin-1-yl)ethyl]-1-[3-(1H-indol-2-yl)phenyl]piperidin-4-amine?
The IUPAC name of N-[2-(4-butan-2-ylpiperazin-1-yl)ethyl]-1-[3-(1H-indol-2-yl)phenyl]piperidin-4-amine (CID 140939133) is N-[2-(4-butan-2-ylpiperazin-1-yl)ethyl]-1-[3-(1H-indol-2-yl)phenyl]piperidin-4-amine.
What is the SMILES notation for N-[2-(4-butan-2-ylpiperazin-1-yl)ethyl]-1-[3-(1H-indol-2-yl)phenyl]piperidin-4-amine?
The canonical SMILES for N-[2-(4-butan-2-ylpiperazin-1-yl)ethyl]-1-[3-(1H-indol-2-yl)phenyl]piperidin-4-amine is CCC(C)N1CCN(CCNC2CCN(c3cccc(-c4cc5ccccc5[nH]4)c3)CC2)CC1.
What is the InChIKey of N-[2-(4-butan-2-ylpiperazin-1-yl)ethyl]-1-[3-(1H-indol-2-yl)phenyl]piperidin-4-amine?
The InChIKey is PLCIEIPHKKZFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N5/c1-3-23(2)33-19-17-32(18-20-33)16-13-30-26-11-14-34(15-12-26)27-9-6-8-24(21-27)29-22-25-7-4-5-10-28(25)31-29/h4-10,21-23,26,30-31H,3,11-20H2,1-2H3.
What are the key properties of N-[2-(4-butan-2-ylpiperazin-1-yl)ethyl]-1-[3-(1H-indol-2-yl)phenyl]piperidin-4-amine?
N-[2-(4-butan-2-ylpiperazin-1-yl)ethyl]-1-[3-(1H-indol-2-yl)phenyl]piperidin-4-amine has a molecular weight of 459.68 g/mol, XLogP of 4.81, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-butan-2-ylpiperazin-1-yl)ethyl]-1-[3-(1H-indol-2-yl)phenyl]piperidin-4-amine is sourced from PubChem (CID 140939133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).