2-(2-cyanophenyl)sulfanyl-N-(3-indol-1-ylpropyl)benzamide

C25H21N3OS — CID 55527545

IUPAC2-(2-cyanophenyl)sulfanyl-N-(3-indol-1-ylpropyl)benzamide
SMILESN#Cc1ccccc1Sc1ccccc1C(=O)NCCCn1ccc2ccccc21
InChIInChI=1S/C25H21N3OS/c26-18-20-9-2-5-12-23(20)30-24-13-6-3-10-21(24)25(29)27-15-7-16-28-17-14-19-8-1-4-11-22(19)28/h1-6,8-14,17H,7,15-16H2,(H,27,29)
InChIKeyIJTOBMDGNJKLJH-UHFFFAOYSA-N
MW411.53 g/mol
LogP5.48
Rot. Bonds7

About 2-(2-cyanophenyl)sulfanyl-N-(3-indol-1-ylpropyl)benzamide

2-(2-cyanophenyl)sulfanyl-N-(3-indol-1-ylpropyl)benzamide (PubChem CID 55527545) has the molecular formula C25H21N3OS and a molecular weight of 411.53 g/mol. Its IUPAC name is 2-(2-cyanophenyl)sulfanyl-N-(3-indol-1-ylpropyl)benzamide.

Molecular Properties

Compound Name2-(2-cyanophenyl)sulfanyl-N-(3-indol-1-ylpropyl)benzamide
PubChem CID55527545
Molecular FormulaC25H21N3OS
Molecular Weight411.53 g/mol
Exact Mass411.14
IUPAC Name2-(2-cyanophenyl)sulfanyl-N-(3-indol-1-ylpropyl)benzamide
SMILESN#Cc1ccccc1Sc1ccccc1C(=O)NCCCn1ccc2ccccc21
InChIInChI=1S/C25H21N3OS/c26-18-20-9-2-5-12-23(20)30-24-13-6-3-10-21(24)25(29)27-15-7-16-28-17-14-19-8-1-4-11-22(19)28/h1-6,8-14,17H,7,15-16H2,(H,27,29)
InChIKeyIJTOBMDGNJKLJH-UHFFFAOYSA-N
XLogP5.48
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.53
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-(2-cyanophenyl)sulfanyl-N-(3-indol-1-ylpropyl)benzamide?
The IUPAC name of 2-(2-cyanophenyl)sulfanyl-N-(3-indol-1-ylpropyl)benzamide (CID 55527545) is 2-(2-cyanophenyl)sulfanyl-N-(3-indol-1-ylpropyl)benzamide.
What is the SMILES notation for 2-(2-cyanophenyl)sulfanyl-N-(3-indol-1-ylpropyl)benzamide?
The canonical SMILES for 2-(2-cyanophenyl)sulfanyl-N-(3-indol-1-ylpropyl)benzamide is N#Cc1ccccc1Sc1ccccc1C(=O)NCCCn1ccc2ccccc21.
What is the InChIKey of 2-(2-cyanophenyl)sulfanyl-N-(3-indol-1-ylpropyl)benzamide?
The InChIKey is IJTOBMDGNJKLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3OS/c26-18-20-9-2-5-12-23(20)30-24-13-6-3-10-21(24)25(29)27-15-7-16-28-17-14-19-8-1-4-11-22(19)28/h1-6,8-14,17H,7,15-16H2,(H,27,29).
What are the key properties of 2-(2-cyanophenyl)sulfanyl-N-(3-indol-1-ylpropyl)benzamide?
2-(2-cyanophenyl)sulfanyl-N-(3-indol-1-ylpropyl)benzamide has a molecular weight of 411.53 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanophenyl)sulfanyl-N-(3-indol-1-ylpropyl)benzamide is sourced from PubChem (CID 55527545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).