7-[bis(phenylsulfanyl)methyl]-1H-indole

C21H17NS2 — CID 132522619

IUPAC7-[bis(phenylsulfanyl)methyl]-1H-indole
SMILESc1ccc(SC(Sc2ccccc2)c2cccc3cc[nH]c23)cc1
InChIInChI=1S/C21H17NS2/c1-3-9-17(10-4-1)23-21(24-18-11-5-2-6-12-18)19-13-7-8-16-14-15-22-20(16)19/h1-15,21-22H
InChIKeyBKRZSRWVXKOHHC-UHFFFAOYSA-N
MW347.51 g/mol
LogP6.75
Rot. Bonds5

About 7-[bis(phenylsulfanyl)methyl]-1H-indole

7-[bis(phenylsulfanyl)methyl]-1H-indole (PubChem CID 132522619) has the molecular formula C21H17NS2 and a molecular weight of 347.51 g/mol. Its IUPAC name is 7-[bis(phenylsulfanyl)methyl]-1H-indole.

Molecular Properties

Compound Name7-[bis(phenylsulfanyl)methyl]-1H-indole
PubChem CID132522619
Molecular FormulaC21H17NS2
Molecular Weight347.51 g/mol
Exact Mass347.08
IUPAC Name7-[bis(phenylsulfanyl)methyl]-1H-indole
SMILESc1ccc(SC(Sc2ccccc2)c2cccc3cc[nH]c23)cc1
InChIInChI=1S/C21H17NS2/c1-3-9-17(10-4-1)23-21(24-18-11-5-2-6-12-18)19-13-7-8-16-14-15-22-20(16)19/h1-15,21-22H
InChIKeyBKRZSRWVXKOHHC-UHFFFAOYSA-N
XLogP6.75
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.51
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 7-[bis(phenylsulfanyl)methyl]-1H-indole 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 7-[bis(phenylsulfanyl)methyl]-1H-indole?
The IUPAC name of 7-[bis(phenylsulfanyl)methyl]-1H-indole (CID 132522619) is 7-[bis(phenylsulfanyl)methyl]-1H-indole.
What is the SMILES notation for 7-[bis(phenylsulfanyl)methyl]-1H-indole?
The canonical SMILES for 7-[bis(phenylsulfanyl)methyl]-1H-indole is c1ccc(SC(Sc2ccccc2)c2cccc3cc[nH]c23)cc1.
What is the InChIKey of 7-[bis(phenylsulfanyl)methyl]-1H-indole?
The InChIKey is BKRZSRWVXKOHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NS2/c1-3-9-17(10-4-1)23-21(24-18-11-5-2-6-12-18)19-13-7-8-16-14-15-22-20(16)19/h1-15,21-22H.
What are the key properties of 7-[bis(phenylsulfanyl)methyl]-1H-indole?
7-[bis(phenylsulfanyl)methyl]-1H-indole has a molecular weight of 347.51 g/mol, XLogP of 6.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[bis(phenylsulfanyl)methyl]-1H-indole is sourced from PubChem (CID 132522619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).