2-[2-(3-phenylsulfanyl-1H-indol-2-yl)ethyl]-1,3-benzoxazole

C23H18N2OS — CID 22401477

IUPAC2-[2-(3-phenylsulfanyl-1H-indol-2-yl)ethyl]-1,3-benzoxazole
SMILESc1ccc(Sc2c(CCc3nc4ccccc4o3)[nH]c3ccccc23)cc1
InChIInChI=1S/C23H18N2OS/c1-2-8-16(9-3-1)27-23-17-10-4-5-11-18(17)24-20(23)14-15-22-25-19-12-6-7-13-21(19)26-22/h1-13,24H,14-15H2
InChIKeyPRFDJCJXKXRWQL-UHFFFAOYSA-N
MW370.48 g/mol
LogP6.25
Rot. Bonds5

About 2-[2-(3-phenylsulfanyl-1H-indol-2-yl)ethyl]-1,3-benzoxazole

2-[2-(3-phenylsulfanyl-1H-indol-2-yl)ethyl]-1,3-benzoxazole (PubChem CID 22401477) has the molecular formula C23H18N2OS and a molecular weight of 370.48 g/mol. Its IUPAC name is 2-[2-(3-phenylsulfanyl-1H-indol-2-yl)ethyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[2-(3-phenylsulfanyl-1H-indol-2-yl)ethyl]-1,3-benzoxazole
PubChem CID22401477
Molecular FormulaC23H18N2OS
Molecular Weight370.48 g/mol
Exact Mass370.11
IUPAC Name2-[2-(3-phenylsulfanyl-1H-indol-2-yl)ethyl]-1,3-benzoxazole
SMILESc1ccc(Sc2c(CCc3nc4ccccc4o3)[nH]c3ccccc23)cc1
InChIInChI=1S/C23H18N2OS/c1-2-8-16(9-3-1)27-23-17-10-4-5-11-18(17)24-20(23)14-15-22-25-19-12-6-7-13-21(19)26-22/h1-13,24H,14-15H2
InChIKeyPRFDJCJXKXRWQL-UHFFFAOYSA-N
XLogP6.25
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.48
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[2-(3-phenylsulfanyl-1H-indol-2-yl)ethyl]-1,3-benzoxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-phenylsulfanyl-1H-indol-2-yl)ethyl]-1,3-benzoxazole?
The IUPAC name of 2-[2-(3-phenylsulfanyl-1H-indol-2-yl)ethyl]-1,3-benzoxazole (CID 22401477) is 2-[2-(3-phenylsulfanyl-1H-indol-2-yl)ethyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[2-(3-phenylsulfanyl-1H-indol-2-yl)ethyl]-1,3-benzoxazole?
The canonical SMILES for 2-[2-(3-phenylsulfanyl-1H-indol-2-yl)ethyl]-1,3-benzoxazole is c1ccc(Sc2c(CCc3nc4ccccc4o3)[nH]c3ccccc23)cc1.
What is the InChIKey of 2-[2-(3-phenylsulfanyl-1H-indol-2-yl)ethyl]-1,3-benzoxazole?
The InChIKey is PRFDJCJXKXRWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2OS/c1-2-8-16(9-3-1)27-23-17-10-4-5-11-18(17)24-20(23)14-15-22-25-19-12-6-7-13-21(19)26-22/h1-13,24H,14-15H2.
What are the key properties of 2-[2-(3-phenylsulfanyl-1H-indol-2-yl)ethyl]-1,3-benzoxazole?
2-[2-(3-phenylsulfanyl-1H-indol-2-yl)ethyl]-1,3-benzoxazole has a molecular weight of 370.48 g/mol, XLogP of 6.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-phenylsulfanyl-1H-indol-2-yl)ethyl]-1,3-benzoxazole is sourced from PubChem (CID 22401477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).