3-[3-[4-[4-[(3-cyano-2-pyridinyl)sulfanyl]phenyl]piperazin-1-yl]propyl]-1H-indole-5-carbonitrile

C28H26N6S — CID 118499056

IUPAC3-[3-[4-[4-[(3-cyano-2-pyridinyl)sulfanyl]phenyl]piperazin-1-yl]propyl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(CCCN3CCN(c4ccc(Sc5ncccc5C#N)cc4)CC3)c2c1
InChIInChI=1S/C28H26N6S/c29-18-21-5-10-27-26(17-21)23(20-32-27)4-2-12-33-13-15-34(16-14-33)24-6-8-25(9-7-24)35-28-22(19-30)3-1-11-31-28/h1,3,5-11,17,20,32H,2,4,12-16H2
InChIKeyHCHCPEIZCGWTKZ-UHFFFAOYSA-N
MW478.63 g/mol
LogP5.21
Rot. Bonds7

About 3-[3-[4-[4-[(3-cyano-2-pyridinyl)sulfanyl]phenyl]piperazin-1-yl]propyl]-1H-indole-5-carbonitrile

3-[3-[4-[4-[(3-cyano-2-pyridinyl)sulfanyl]phenyl]piperazin-1-yl]propyl]-1H-indole-5-carbonitrile (PubChem CID 118499056) has the molecular formula C28H26N6S and a molecular weight of 478.63 g/mol. Its IUPAC name is 3-[3-[4-[4-[(3-cyano-2-pyridinyl)sulfanyl]phenyl]piperazin-1-yl]propyl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-[3-[4-[4-[(3-cyano-2-pyridinyl)sulfanyl]phenyl]piperazin-1-yl]propyl]-1H-indole-5-carbonitrile
PubChem CID118499056
Molecular FormulaC28H26N6S
Molecular Weight478.63 g/mol
Exact Mass478.19
IUPAC Name3-[3-[4-[4-[(3-cyano-2-pyridinyl)sulfanyl]phenyl]piperazin-1-yl]propyl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(CCCN3CCN(c4ccc(Sc5ncccc5C#N)cc4)CC3)c2c1
InChIInChI=1S/C28H26N6S/c29-18-21-5-10-27-26(17-21)23(20-32-27)4-2-12-33-13-15-34(16-14-33)24-6-8-25(9-7-24)35-28-22(19-30)3-1-11-31-28/h1,3,5-11,17,20,32H,2,4,12-16H2
InChIKeyHCHCPEIZCGWTKZ-UHFFFAOYSA-N
XLogP5.21
TPSA82.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.63
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[3-[4-[4-[(3-cyano-2-pyridinyl)sulfanyl]phenyl]piperazin-1-yl]propyl]-1H-indole-5-carbonitrile with MolForge

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Related Compounds

3-[4-[4-(2-cyanophenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
CID 10293352
3-[4-[4-[4-[(3-chloro-2-pyridinyl)oxy]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
CID 118499187
3-[4-[4-(3-cyano-4-hydroxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
CID 11751791
3-[4-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
CID 90468782
2-[4-[4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]phenyl]sulfanylpyrimidine-4-carbonitrile
CID 118499435
3-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid
CID 19936443
3-[3-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]propyl]-1H-indole-5-carboxamide
CID 90468568
2-[4-[3-(5-cyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidine-4-carboxamide
CID 90646598
3-[5-[4-[4-(3,5-difluoro-2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]pentyl]-1H-indole-5-carbonitrile
CID 118190898
3-[4-[4-[4-(1-oxoisoquinolin-2-yl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
CID 118190937
3-[4-[4-(2,4-dihydroxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
CID 57229461
5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-pyridin-2-yl-1-benzofuran-2-carboxamide
CID 69419842

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[4-[(3-cyano-2-pyridinyl)sulfanyl]phenyl]piperazin-1-yl]propyl]-1H-indole-5-carbonitrile?
The IUPAC name of 3-[3-[4-[4-[(3-cyano-2-pyridinyl)sulfanyl]phenyl]piperazin-1-yl]propyl]-1H-indole-5-carbonitrile (CID 118499056) is 3-[3-[4-[4-[(3-cyano-2-pyridinyl)sulfanyl]phenyl]piperazin-1-yl]propyl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-[3-[4-[4-[(3-cyano-2-pyridinyl)sulfanyl]phenyl]piperazin-1-yl]propyl]-1H-indole-5-carbonitrile?
The canonical SMILES for 3-[3-[4-[4-[(3-cyano-2-pyridinyl)sulfanyl]phenyl]piperazin-1-yl]propyl]-1H-indole-5-carbonitrile is N#Cc1ccc2[nH]cc(CCCN3CCN(c4ccc(Sc5ncccc5C#N)cc4)CC3)c2c1.
What is the InChIKey of 3-[3-[4-[4-[(3-cyano-2-pyridinyl)sulfanyl]phenyl]piperazin-1-yl]propyl]-1H-indole-5-carbonitrile?
The InChIKey is HCHCPEIZCGWTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6S/c29-18-21-5-10-27-26(17-21)23(20-32-27)4-2-12-33-13-15-34(16-14-33)24-6-8-25(9-7-24)35-28-22(19-30)3-1-11-31-28/h1,3,5-11,17,20,32H,2,4,12-16H2.
What are the key properties of 3-[3-[4-[4-[(3-cyano-2-pyridinyl)sulfanyl]phenyl]piperazin-1-yl]propyl]-1H-indole-5-carbonitrile?
3-[3-[4-[4-[(3-cyano-2-pyridinyl)sulfanyl]phenyl]piperazin-1-yl]propyl]-1H-indole-5-carbonitrile has a molecular weight of 478.63 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[4-[(3-cyano-2-pyridinyl)sulfanyl]phenyl]piperazin-1-yl]propyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 118499056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).