2-[3-[4-[2-(2-methyl-1,2,4-triazol-3-yl)ethylamino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile

C25H27N7 — CID 140939080

IUPAC2-[3-[4-[2-(2-methyl-1,2,4-triazol-3-yl)ethylamino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile
SMILESCn1ncnc1CCNC1CCN(c2cccc(-c3cc4cc(C#N)ccc4[nH]3)c2)CC1
InChIInChI=1S/C25H27N7/c1-31-25(28-17-29-31)7-10-27-21-8-11-32(12-9-21)22-4-2-3-19(14-22)24-15-20-13-18(16-26)5-6-23(20)30-24/h2-6,13-15,17,21,27,30H,7-12H2,1H3
InChIKeyJMWXHRBZYDAFLD-UHFFFAOYSA-N
MW425.54 g/mol
LogP3.64
Rot. Bonds6

About 2-[3-[4-[2-(2-methyl-1,2,4-triazol-3-yl)ethylamino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile

2-[3-[4-[2-(2-methyl-1,2,4-triazol-3-yl)ethylamino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile (PubChem CID 140939080) has the molecular formula C25H27N7 and a molecular weight of 425.54 g/mol. Its IUPAC name is 2-[3-[4-[2-(2-methyl-1,2,4-triazol-3-yl)ethylamino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name2-[3-[4-[2-(2-methyl-1,2,4-triazol-3-yl)ethylamino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile
PubChem CID140939080
Molecular FormulaC25H27N7
Molecular Weight425.54 g/mol
Exact Mass425.23
IUPAC Name2-[3-[4-[2-(2-methyl-1,2,4-triazol-3-yl)ethylamino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile
SMILESCn1ncnc1CCNC1CCN(c2cccc(-c3cc4cc(C#N)ccc4[nH]3)c2)CC1
InChIInChI=1S/C25H27N7/c1-31-25(28-17-29-31)7-10-27-21-8-11-32(12-9-21)22-4-2-3-19(14-22)24-15-20-13-18(16-26)5-6-23(20)30-24/h2-6,13-15,17,21,27,30H,7-12H2,1H3
InChIKeyJMWXHRBZYDAFLD-UHFFFAOYSA-N
XLogP3.64
TPSA85.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[2-(2-methyl-1,2,4-triazol-3-yl)ethylamino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile?
The IUPAC name of 2-[3-[4-[2-(2-methyl-1,2,4-triazol-3-yl)ethylamino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile (CID 140939080) is 2-[3-[4-[2-(2-methyl-1,2,4-triazol-3-yl)ethylamino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 2-[3-[4-[2-(2-methyl-1,2,4-triazol-3-yl)ethylamino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile?
The canonical SMILES for 2-[3-[4-[2-(2-methyl-1,2,4-triazol-3-yl)ethylamino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile is Cn1ncnc1CCNC1CCN(c2cccc(-c3cc4cc(C#N)ccc4[nH]3)c2)CC1.
What is the InChIKey of 2-[3-[4-[2-(2-methyl-1,2,4-triazol-3-yl)ethylamino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile?
The InChIKey is JMWXHRBZYDAFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7/c1-31-25(28-17-29-31)7-10-27-21-8-11-32(12-9-21)22-4-2-3-19(14-22)24-15-20-13-18(16-26)5-6-23(20)30-24/h2-6,13-15,17,21,27,30H,7-12H2,1H3.
What are the key properties of 2-[3-[4-[2-(2-methyl-1,2,4-triazol-3-yl)ethylamino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile?
2-[3-[4-[2-(2-methyl-1,2,4-triazol-3-yl)ethylamino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile has a molecular weight of 425.54 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[2-(2-methyl-1,2,4-triazol-3-yl)ethylamino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 140939080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).