2-[4-[3-(1H-indol-6-yl)propyl]piperazin-1-yl]-6-methoxybenzonitrile

C23H26N4O — CID 91233953

IUPAC2-[4-[3-(1H-indol-6-yl)propyl]piperazin-1-yl]-6-methoxybenzonitrile
SMILESCOc1cccc(N2CCN(CCCc3ccc4cc[nH]c4c3)CC2)c1C#N
InChIInChI=1S/C23H26N4O/c1-28-23-6-2-5-22(20(23)17-24)27-14-12-26(13-15-27)11-3-4-18-7-8-19-9-10-25-21(19)16-18/h2,5-10,16,25H,3-4,11-15H2,1H3
InChIKeyKECPUBMZNMETEQ-UHFFFAOYSA-N
MW374.49 g/mol
LogP3.80
Rot. Bonds6

About 2-[4-[3-(1H-indol-6-yl)propyl]piperazin-1-yl]-6-methoxybenzonitrile

2-[4-[3-(1H-indol-6-yl)propyl]piperazin-1-yl]-6-methoxybenzonitrile (PubChem CID 91233953) has the molecular formula C23H26N4O and a molecular weight of 374.49 g/mol. Its IUPAC name is 2-[4-[3-(1H-indol-6-yl)propyl]piperazin-1-yl]-6-methoxybenzonitrile.

Molecular Properties

Compound Name2-[4-[3-(1H-indol-6-yl)propyl]piperazin-1-yl]-6-methoxybenzonitrile
PubChem CID91233953
Molecular FormulaC23H26N4O
Molecular Weight374.49 g/mol
Exact Mass374.21
IUPAC Name2-[4-[3-(1H-indol-6-yl)propyl]piperazin-1-yl]-6-methoxybenzonitrile
SMILESCOc1cccc(N2CCN(CCCc3ccc4cc[nH]c4c3)CC2)c1C#N
InChIInChI=1S/C23H26N4O/c1-28-23-6-2-5-22(20(23)17-24)27-14-12-26(13-15-27)11-3-4-18-7-8-19-9-10-25-21(19)16-18/h2,5-10,16,25H,3-4,11-15H2,1H3
InChIKeyKECPUBMZNMETEQ-UHFFFAOYSA-N
XLogP3.80
TPSA55.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(1H-indol-6-yl)propyl]piperazin-1-yl]-6-methoxybenzonitrile?
The IUPAC name of 2-[4-[3-(1H-indol-6-yl)propyl]piperazin-1-yl]-6-methoxybenzonitrile (CID 91233953) is 2-[4-[3-(1H-indol-6-yl)propyl]piperazin-1-yl]-6-methoxybenzonitrile.
What is the SMILES notation for 2-[4-[3-(1H-indol-6-yl)propyl]piperazin-1-yl]-6-methoxybenzonitrile?
The canonical SMILES for 2-[4-[3-(1H-indol-6-yl)propyl]piperazin-1-yl]-6-methoxybenzonitrile is COc1cccc(N2CCN(CCCc3ccc4cc[nH]c4c3)CC2)c1C#N.
What is the InChIKey of 2-[4-[3-(1H-indol-6-yl)propyl]piperazin-1-yl]-6-methoxybenzonitrile?
The InChIKey is KECPUBMZNMETEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O/c1-28-23-6-2-5-22(20(23)17-24)27-14-12-26(13-15-27)11-3-4-18-7-8-19-9-10-25-21(19)16-18/h2,5-10,16,25H,3-4,11-15H2,1H3.
What are the key properties of 2-[4-[3-(1H-indol-6-yl)propyl]piperazin-1-yl]-6-methoxybenzonitrile?
2-[4-[3-(1H-indol-6-yl)propyl]piperazin-1-yl]-6-methoxybenzonitrile has a molecular weight of 374.49 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(1H-indol-6-yl)propyl]piperazin-1-yl]-6-methoxybenzonitrile is sourced from PubChem (CID 91233953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).