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

C29H41N5 — CID 127032716

IUPAC1-[3-(5-methyl-1H-indol-2-yl)phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine
SMILESCc1ccc2[nH]c(-c3cccc(N4CCC(NCCN5CCN(C(C)C)CC5)CC4)c3)cc2c1
InChIInChI=1S/C29H41N5/c1-22(2)33-17-15-32(16-18-33)14-11-30-26-9-12-34(13-10-26)27-6-4-5-24(20-27)29-21-25-19-23(3)7-8-28(25)31-29/h4-8,19-22,26,30-31H,9-18H2,1-3H3
InChIKeyMZPWQXQUINTXOH-UHFFFAOYSA-N
MW459.68 g/mol
LogP4.73
Rot. Bonds7

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

1-[3-(5-methyl-1H-indol-2-yl)phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine (PubChem CID 127032716) has the molecular formula C29H41N5 and a molecular weight of 459.68 g/mol. Its IUPAC name is 1-[3-(5-methyl-1H-indol-2-yl)phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine.

Molecular Properties

Compound Name1-[3-(5-methyl-1H-indol-2-yl)phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine
PubChem CID127032716
Molecular FormulaC29H41N5
Molecular Weight459.68 g/mol
Exact Mass459.34
IUPAC Name1-[3-(5-methyl-1H-indol-2-yl)phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine
SMILESCc1ccc2[nH]c(-c3cccc(N4CCC(NCCN5CCN(C(C)C)CC5)CC4)c3)cc2c1
InChIInChI=1S/C29H41N5/c1-22(2)33-17-15-32(16-18-33)14-11-30-26-9-12-34(13-10-26)27-6-4-5-24(20-27)29-21-25-19-23(3)7-8-28(25)31-29/h4-8,19-22,26,30-31H,9-18H2,1-3H3
InChIKeyMZPWQXQUINTXOH-UHFFFAOYSA-N
XLogP4.73
TPSA37.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.68
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-methyl-1H-indol-2-yl)phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine?
The IUPAC name of 1-[3-(5-methyl-1H-indol-2-yl)phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine (CID 127032716) is 1-[3-(5-methyl-1H-indol-2-yl)phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine.
What is the SMILES notation for 1-[3-(5-methyl-1H-indol-2-yl)phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine?
The canonical SMILES for 1-[3-(5-methyl-1H-indol-2-yl)phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine is Cc1ccc2[nH]c(-c3cccc(N4CCC(NCCN5CCN(C(C)C)CC5)CC4)c3)cc2c1.
What is the InChIKey of 1-[3-(5-methyl-1H-indol-2-yl)phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine?
The InChIKey is MZPWQXQUINTXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N5/c1-22(2)33-17-15-32(16-18-33)14-11-30-26-9-12-34(13-10-26)27-6-4-5-24(20-27)29-21-25-19-23(3)7-8-28(25)31-29/h4-8,19-22,26,30-31H,9-18H2,1-3H3.
What are the key properties of 1-[3-(5-methyl-1H-indol-2-yl)phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine?
1-[3-(5-methyl-1H-indol-2-yl)phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine has a molecular weight of 459.68 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-methyl-1H-indol-2-yl)phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine is sourced from PubChem (CID 127032716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).