2-[3-[4-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile

C28H34N6O — CID 140939142

IUPAC2-[3-[4-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile
SMILESCN1CCN(C(=O)CCNC2CCN(c3cccc(-c4cc5cc(C#N)ccc5[nH]4)c3)CC2)CC1
InChIInChI=1S/C28H34N6O/c1-32-13-15-34(16-14-32)28(35)7-10-30-24-8-11-33(12-9-24)25-4-2-3-22(18-25)27-19-23-17-21(20-29)5-6-26(23)31-27/h2-6,17-19,24,30-31H,7-16H2,1H3
InChIKeyNEDISZFGQJCYRZ-UHFFFAOYSA-N
MW470.62 g/mol
LogP3.43
Rot. Bonds6

About 2-[3-[4-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile

2-[3-[4-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile (PubChem CID 140939142) has the molecular formula C28H34N6O and a molecular weight of 470.62 g/mol. Its IUPAC name is 2-[3-[4-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name2-[3-[4-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile
PubChem CID140939142
Molecular FormulaC28H34N6O
Molecular Weight470.62 g/mol
Exact Mass470.28
IUPAC Name2-[3-[4-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile
SMILESCN1CCN(C(=O)CCNC2CCN(c3cccc(-c4cc5cc(C#N)ccc5[nH]4)c3)CC2)CC1
InChIInChI=1S/C28H34N6O/c1-32-13-15-34(16-14-32)28(35)7-10-30-24-8-11-33(12-9-24)25-4-2-3-22(18-25)27-19-23-17-21(20-29)5-6-26(23)31-27/h2-6,17-19,24,30-31H,7-16H2,1H3
InChIKeyNEDISZFGQJCYRZ-UHFFFAOYSA-N
XLogP3.43
TPSA78.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.62
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile?
The IUPAC name of 2-[3-[4-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile (CID 140939142) is 2-[3-[4-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 2-[3-[4-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile?
The canonical SMILES for 2-[3-[4-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile is CN1CCN(C(=O)CCNC2CCN(c3cccc(-c4cc5cc(C#N)ccc5[nH]4)c3)CC2)CC1.
What is the InChIKey of 2-[3-[4-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile?
The InChIKey is NEDISZFGQJCYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O/c1-32-13-15-34(16-14-32)28(35)7-10-30-24-8-11-33(12-9-24)25-4-2-3-22(18-25)27-19-23-17-21(20-29)5-6-26(23)31-27/h2-6,17-19,24,30-31H,7-16H2,1H3.
What are the key properties of 2-[3-[4-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile?
2-[3-[4-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile has a molecular weight of 470.62 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 140939142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).