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

C29H37N5 — CID 140939093

IUPAC2-[2-methyl-5-[4-[(1-propan-2-ylpiperidin-4-yl)amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile
SMILESCc1ccc(N2CCC(NC3CCN(C(C)C)CC3)CC2)cc1-c1cc2cc(C#N)ccc2[nH]1
InChIInChI=1S/C29H37N5/c1-20(2)33-12-8-24(9-13-33)31-25-10-14-34(15-11-25)26-6-4-21(3)27(18-26)29-17-23-16-22(19-30)5-7-28(23)32-29/h4-7,16-18,20,24-25,31-32H,8-15H2,1-3H3
InChIKeyJTIJXISVPIUHQX-UHFFFAOYSA-N
MW455.65 g/mol
LogP5.45
Rot. Bonds5

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

2-[2-methyl-5-[4-[(1-propan-2-ylpiperidin-4-yl)amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile (PubChem CID 140939093) has the molecular formula C29H37N5 and a molecular weight of 455.65 g/mol. Its IUPAC name is 2-[2-methyl-5-[4-[(1-propan-2-ylpiperidin-4-yl)amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name2-[2-methyl-5-[4-[(1-propan-2-ylpiperidin-4-yl)amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile
PubChem CID140939093
Molecular FormulaC29H37N5
Molecular Weight455.65 g/mol
Exact Mass455.30
IUPAC Name2-[2-methyl-5-[4-[(1-propan-2-ylpiperidin-4-yl)amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile
SMILESCc1ccc(N2CCC(NC3CCN(C(C)C)CC3)CC2)cc1-c1cc2cc(C#N)ccc2[nH]1
InChIInChI=1S/C29H37N5/c1-20(2)33-12-8-24(9-13-33)31-25-10-14-34(15-11-25)26-6-4-21(3)27(18-26)29-17-23-16-22(19-30)5-7-28(23)32-29/h4-7,16-18,20,24-25,31-32H,8-15H2,1-3H3
InChIKeyJTIJXISVPIUHQX-UHFFFAOYSA-N
XLogP5.45
TPSA58.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.65
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-5-[4-[(1-propan-2-ylpiperidin-4-yl)amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile?
The IUPAC name of 2-[2-methyl-5-[4-[(1-propan-2-ylpiperidin-4-yl)amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile (CID 140939093) is 2-[2-methyl-5-[4-[(1-propan-2-ylpiperidin-4-yl)amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 2-[2-methyl-5-[4-[(1-propan-2-ylpiperidin-4-yl)amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile?
The canonical SMILES for 2-[2-methyl-5-[4-[(1-propan-2-ylpiperidin-4-yl)amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile is Cc1ccc(N2CCC(NC3CCN(C(C)C)CC3)CC2)cc1-c1cc2cc(C#N)ccc2[nH]1.
What is the InChIKey of 2-[2-methyl-5-[4-[(1-propan-2-ylpiperidin-4-yl)amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile?
The InChIKey is JTIJXISVPIUHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5/c1-20(2)33-12-8-24(9-13-33)31-25-10-14-34(15-11-25)26-6-4-21(3)27(18-26)29-17-23-16-22(19-30)5-7-28(23)32-29/h4-7,16-18,20,24-25,31-32H,8-15H2,1-3H3.
What are the key properties of 2-[2-methyl-5-[4-[(1-propan-2-ylpiperidin-4-yl)amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile?
2-[2-methyl-5-[4-[(1-propan-2-ylpiperidin-4-yl)amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile has a molecular weight of 455.65 g/mol, XLogP of 5.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-5-[4-[(1-propan-2-ylpiperidin-4-yl)amino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 140939093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).