3-[4-[4-[4-methyl-3-[2-(methylamino)ethyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile

C27H35N5 — CID 141055672

IUPAC3-[4-[4-[4-methyl-3-[2-(methylamino)ethyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
SMILESCNCCc1cc(N2CCN(CCCCc3c[nH]c4ccc(C#N)cc34)CC2)ccc1C
InChIInChI=1S/C27H35N5/c1-21-6-8-25(18-23(21)10-11-29-2)32-15-13-31(14-16-32)12-4-3-5-24-20-30-27-9-7-22(19-28)17-26(24)27/h6-9,17-18,20,29-30H,3-5,10-16H2,1-2H3
InChIKeyVNUGMEXXTKWFDT-UHFFFAOYSA-N
MW429.61 g/mol
LogP4.25
Rot. Bonds9

About 3-[4-[4-[4-methyl-3-[2-(methylamino)ethyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile

3-[4-[4-[4-methyl-3-[2-(methylamino)ethyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile (PubChem CID 141055672) has the molecular formula C27H35N5 and a molecular weight of 429.61 g/mol. Its IUPAC name is 3-[4-[4-[4-methyl-3-[2-(methylamino)ethyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-[4-[4-[4-methyl-3-[2-(methylamino)ethyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
PubChem CID141055672
Molecular FormulaC27H35N5
Molecular Weight429.61 g/mol
Exact Mass429.29
IUPAC Name3-[4-[4-[4-methyl-3-[2-(methylamino)ethyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
SMILESCNCCc1cc(N2CCN(CCCCc3c[nH]c4ccc(C#N)cc34)CC2)ccc1C
InChIInChI=1S/C27H35N5/c1-21-6-8-25(18-23(21)10-11-29-2)32-15-13-31(14-16-32)12-4-3-5-24-20-30-27-9-7-22(19-28)17-26(24)27/h6-9,17-18,20,29-30H,3-5,10-16H2,1-2H3
InChIKeyVNUGMEXXTKWFDT-UHFFFAOYSA-N
XLogP4.25
TPSA58.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.61
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-methyl-3-[2-(methylamino)ethyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
The IUPAC name of 3-[4-[4-[4-methyl-3-[2-(methylamino)ethyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile (CID 141055672) is 3-[4-[4-[4-methyl-3-[2-(methylamino)ethyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-[4-[4-[4-methyl-3-[2-(methylamino)ethyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
The canonical SMILES for 3-[4-[4-[4-methyl-3-[2-(methylamino)ethyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile is CNCCc1cc(N2CCN(CCCCc3c[nH]c4ccc(C#N)cc34)CC2)ccc1C.
What is the InChIKey of 3-[4-[4-[4-methyl-3-[2-(methylamino)ethyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
The InChIKey is VNUGMEXXTKWFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5/c1-21-6-8-25(18-23(21)10-11-29-2)32-15-13-31(14-16-32)12-4-3-5-24-20-30-27-9-7-22(19-28)17-26(24)27/h6-9,17-18,20,29-30H,3-5,10-16H2,1-2H3.
What are the key properties of 3-[4-[4-[4-methyl-3-[2-(methylamino)ethyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
3-[4-[4-[4-methyl-3-[2-(methylamino)ethyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile has a molecular weight of 429.61 g/mol, XLogP of 4.25, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[4-methyl-3-[2-(methylamino)ethyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 141055672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).