3-[4-[4-[4-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile

C36H43N5OS — CID 166631374

IUPAC3-[4-[4-[4-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(C(=O)CCC5CCN(Cc6ccsc6)CC5)cc4)CC3)c2c1
InChIInChI=1S/C36H43N5OS/c37-24-29-4-10-35-34(23-29)32(25-38-35)3-1-2-15-39-18-20-41(21-19-39)33-8-6-31(7-9-33)36(42)11-5-28-12-16-40(17-13-28)26-30-14-22-43-27-30/h4,6-10,14,22-23,25,27-28,38H,1-3,5,11-13,15-21,26H2
InChIKeyFJSLNYNYGJRYEB-UHFFFAOYSA-N
MW593.84 g/mol
LogP7.12
Rot. Bonds12

About 3-[4-[4-[4-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile

3-[4-[4-[4-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile (PubChem CID 166631374) has the molecular formula C36H43N5OS and a molecular weight of 593.84 g/mol. Its IUPAC name is 3-[4-[4-[4-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-[4-[4-[4-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
PubChem CID166631374
Molecular FormulaC36H43N5OS
Molecular Weight593.84 g/mol
Exact Mass593.32
IUPAC Name3-[4-[4-[4-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(C(=O)CCC5CCN(Cc6ccsc6)CC5)cc4)CC3)c2c1
InChIInChI=1S/C36H43N5OS/c37-24-29-4-10-35-34(23-29)32(25-38-35)3-1-2-15-39-18-20-41(21-19-39)33-8-6-31(7-9-33)36(42)11-5-28-12-16-40(17-13-28)26-30-14-22-43-27-30/h4,6-10,14,22-23,25,27-28,38H,1-3,5,11-13,15-21,26H2
InChIKeyFJSLNYNYGJRYEB-UHFFFAOYSA-N
XLogP7.12
TPSA66.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.84
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
The IUPAC name of 3-[4-[4-[4-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile (CID 166631374) is 3-[4-[4-[4-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-[4-[4-[4-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
The canonical SMILES for 3-[4-[4-[4-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile is N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(C(=O)CCC5CCN(Cc6ccsc6)CC5)cc4)CC3)c2c1.
What is the InChIKey of 3-[4-[4-[4-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
The InChIKey is FJSLNYNYGJRYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N5OS/c37-24-29-4-10-35-34(23-29)32(25-38-35)3-1-2-15-39-18-20-41(21-19-39)33-8-6-31(7-9-33)36(42)11-5-28-12-16-40(17-13-28)26-30-14-22-43-27-30/h4,6-10,14,22-23,25,27-28,38H,1-3,5,11-13,15-21,26H2.
What are the key properties of 3-[4-[4-[4-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
3-[4-[4-[4-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile has a molecular weight of 593.84 g/mol, XLogP of 7.12, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[4-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 166631374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).