3-[4-[4-(4-cyano-2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile

C25H27N5O — CID 11487741

IUPAC3-[4-[4-(4-cyano-2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
SMILESCOc1cc(C#N)ccc1N1CCN(CCCCc2c[nH]c3ccc(C#N)cc23)CC1
InChIInChI=1S/C25H27N5O/c1-31-25-15-20(17-27)6-8-24(25)30-12-10-29(11-13-30)9-3-2-4-21-18-28-23-7-5-19(16-26)14-22(21)23/h5-8,14-15,18,28H,2-4,9-13H2,1H3
InChIKeyLJRGZVNBEHCGFU-UHFFFAOYSA-N
MW413.53 g/mol
LogP4.06
Rot. Bonds7

About 3-[4-[4-(4-cyano-2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile

3-[4-[4-(4-cyano-2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile (PubChem CID 11487741) has the molecular formula C25H27N5O and a molecular weight of 413.53 g/mol. Its IUPAC name is 3-[4-[4-(4-cyano-2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-[4-[4-(4-cyano-2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
PubChem CID11487741
Molecular FormulaC25H27N5O
Molecular Weight413.53 g/mol
Exact Mass413.22
IUPAC Name3-[4-[4-(4-cyano-2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
SMILESCOc1cc(C#N)ccc1N1CCN(CCCCc2c[nH]c3ccc(C#N)cc23)CC1
InChIInChI=1S/C25H27N5O/c1-31-25-15-20(17-27)6-8-24(25)30-12-10-29(11-13-30)9-3-2-4-21-18-28-23-7-5-19(16-26)14-22(21)23/h5-8,14-15,18,28H,2-4,9-13H2,1H3
InChIKeyLJRGZVNBEHCGFU-UHFFFAOYSA-N
XLogP4.06
TPSA79.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(4-cyano-2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
The IUPAC name of 3-[4-[4-(4-cyano-2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile (CID 11487741) is 3-[4-[4-(4-cyano-2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-[4-[4-(4-cyano-2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
The canonical SMILES for 3-[4-[4-(4-cyano-2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile is COc1cc(C#N)ccc1N1CCN(CCCCc2c[nH]c3ccc(C#N)cc23)CC1.
What is the InChIKey of 3-[4-[4-(4-cyano-2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
The InChIKey is LJRGZVNBEHCGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O/c1-31-25-15-20(17-27)6-8-24(25)30-12-10-29(11-13-30)9-3-2-4-21-18-28-23-7-5-19(16-26)14-22(21)23/h5-8,14-15,18,28H,2-4,9-13H2,1H3.
What are the key properties of 3-[4-[4-(4-cyano-2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
3-[4-[4-(4-cyano-2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile has a molecular weight of 413.53 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(4-cyano-2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 11487741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).