2-[3-[4-[[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile

C30H38N6O — CID 140939092

IUPAC2-[3-[4-[[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile
SMILESCC(C)N1CCN(C(=O)CCNC2CCN(c3cccc(-c4cc5cc(C#N)ccc5[nH]4)c3)CC2)CC1
InChIInChI=1S/C30H38N6O/c1-22(2)34-14-16-36(17-15-34)30(37)8-11-32-26-9-12-35(13-10-26)27-5-3-4-24(19-27)29-20-25-18-23(21-31)6-7-28(25)33-29/h3-7,18-20,22,26,32-33H,8-17H2,1-2H3
InChIKeyGBVAYEFUIZTYKA-UHFFFAOYSA-N
MW498.68 g/mol
LogP4.21
Rot. Bonds7

About 2-[3-[4-[[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile

2-[3-[4-[[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile (PubChem CID 140939092) has the molecular formula C30H38N6O and a molecular weight of 498.68 g/mol. Its IUPAC name is 2-[3-[4-[[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name2-[3-[4-[[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile
PubChem CID140939092
Molecular FormulaC30H38N6O
Molecular Weight498.68 g/mol
Exact Mass498.31
IUPAC Name2-[3-[4-[[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile
SMILESCC(C)N1CCN(C(=O)CCNC2CCN(c3cccc(-c4cc5cc(C#N)ccc5[nH]4)c3)CC2)CC1
InChIInChI=1S/C30H38N6O/c1-22(2)34-14-16-36(17-15-34)30(37)8-11-32-26-9-12-35(13-10-26)27-5-3-4-24(19-27)29-20-25-18-23(21-31)6-7-28(25)33-29/h3-7,18-20,22,26,32-33H,8-17H2,1-2H3
InChIKeyGBVAYEFUIZTYKA-UHFFFAOYSA-N
XLogP4.21
TPSA78.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.68
LogP ≤ 54.21
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-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile?
The IUPAC name of 2-[3-[4-[[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile (CID 140939092) is 2-[3-[4-[[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 2-[3-[4-[[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile?
The canonical SMILES for 2-[3-[4-[[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile is CC(C)N1CCN(C(=O)CCNC2CCN(c3cccc(-c4cc5cc(C#N)ccc5[nH]4)c3)CC2)CC1.
What is the InChIKey of 2-[3-[4-[[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile?
The InChIKey is GBVAYEFUIZTYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O/c1-22(2)34-14-16-36(17-15-34)30(37)8-11-32-26-9-12-35(13-10-26)27-5-3-4-24(19-27)29-20-25-18-23(21-31)6-7-28(25)33-29/h3-7,18-20,22,26,32-33H,8-17H2,1-2H3.
What are the key properties of 2-[3-[4-[[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile?
2-[3-[4-[[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile has a molecular weight of 498.68 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 140939092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).