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

C28H35N5 — CID 140939077

IUPAC2-[3-[4-[(1-propan-2-ylpiperidin-4-yl)amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile
SMILESCC(C)N1CCC(NC2CCN(c3cccc(-c4cc5cc(C#N)ccc5[nH]4)c3)CC2)CC1
InChIInChI=1S/C28H35N5/c1-20(2)32-12-8-24(9-13-32)30-25-10-14-33(15-11-25)26-5-3-4-22(17-26)28-18-23-16-21(19-29)6-7-27(23)31-28/h3-7,16-18,20,24-25,30-31H,8-15H2,1-2H3
InChIKeyVVYWBWFUGQYKCU-UHFFFAOYSA-N
MW441.62 g/mol
LogP5.14
Rot. Bonds5

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

2-[3-[4-[(1-propan-2-ylpiperidin-4-yl)amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile (PubChem CID 140939077) has the molecular formula C28H35N5 and a molecular weight of 441.62 g/mol. Its IUPAC name is 2-[3-[4-[(1-propan-2-ylpiperidin-4-yl)amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name2-[3-[4-[(1-propan-2-ylpiperidin-4-yl)amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile
PubChem CID140939077
Molecular FormulaC28H35N5
Molecular Weight441.62 g/mol
Exact Mass441.29
IUPAC Name2-[3-[4-[(1-propan-2-ylpiperidin-4-yl)amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile
SMILESCC(C)N1CCC(NC2CCN(c3cccc(-c4cc5cc(C#N)ccc5[nH]4)c3)CC2)CC1
InChIInChI=1S/C28H35N5/c1-20(2)32-12-8-24(9-13-32)30-25-10-14-33(15-11-25)26-5-3-4-22(17-26)28-18-23-16-21(19-29)6-7-27(23)31-28/h3-7,16-18,20,24-25,30-31H,8-15H2,1-2H3
InChIKeyVVYWBWFUGQYKCU-UHFFFAOYSA-N
XLogP5.14
TPSA58.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.62
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(1-propan-2-ylpiperidin-4-yl)amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile?
The IUPAC name of 2-[3-[4-[(1-propan-2-ylpiperidin-4-yl)amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile (CID 140939077) is 2-[3-[4-[(1-propan-2-ylpiperidin-4-yl)amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 2-[3-[4-[(1-propan-2-ylpiperidin-4-yl)amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile?
The canonical SMILES for 2-[3-[4-[(1-propan-2-ylpiperidin-4-yl)amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile is CC(C)N1CCC(NC2CCN(c3cccc(-c4cc5cc(C#N)ccc5[nH]4)c3)CC2)CC1.
What is the InChIKey of 2-[3-[4-[(1-propan-2-ylpiperidin-4-yl)amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile?
The InChIKey is VVYWBWFUGQYKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5/c1-20(2)32-12-8-24(9-13-32)30-25-10-14-33(15-11-25)26-5-3-4-22(17-26)28-18-23-16-21(19-29)6-7-27(23)31-28/h3-7,16-18,20,24-25,30-31H,8-15H2,1-2H3.
What are the key properties of 2-[3-[4-[(1-propan-2-ylpiperidin-4-yl)amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile?
2-[3-[4-[(1-propan-2-ylpiperidin-4-yl)amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile has a molecular weight of 441.62 g/mol, XLogP of 5.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[(1-propan-2-ylpiperidin-4-yl)amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 140939077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).