1-benzhydryl-3-[(3,4-dichlorophenyl)methylsulfanyl]indole

C28H21Cl2NS — CID 43949435

IUPAC1-benzhydryl-3-[(3,4-dichlorophenyl)methylsulfanyl]indole
SMILESClc1ccc(CSc2cn(C(c3ccccc3)c3ccccc3)c3ccccc23)cc1Cl
InChIInChI=1S/C28H21Cl2NS/c29-24-16-15-20(17-25(24)30)19-32-27-18-31(26-14-8-7-13-23(26)27)28(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-18,28H,19H2
InChIKeyZVOQNGTYNREBQB-UHFFFAOYSA-N
MW474.46 g/mol
LogP8.88
Rot. Bonds6

About 1-benzhydryl-3-[(3,4-dichlorophenyl)methylsulfanyl]indole

1-benzhydryl-3-[(3,4-dichlorophenyl)methylsulfanyl]indole (PubChem CID 43949435) has the molecular formula C28H21Cl2NS and a molecular weight of 474.46 g/mol. Its IUPAC name is 1-benzhydryl-3-[(3,4-dichlorophenyl)methylsulfanyl]indole.

Molecular Properties

Compound Name1-benzhydryl-3-[(3,4-dichlorophenyl)methylsulfanyl]indole
PubChem CID43949435
Molecular FormulaC28H21Cl2NS
Molecular Weight474.46 g/mol
Exact Mass473.08
IUPAC Name1-benzhydryl-3-[(3,4-dichlorophenyl)methylsulfanyl]indole
SMILESClc1ccc(CSc2cn(C(c3ccccc3)c3ccccc3)c3ccccc23)cc1Cl
InChIInChI=1S/C28H21Cl2NS/c29-24-16-15-20(17-25(24)30)19-32-27-18-31(26-14-8-7-13-23(26)27)28(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-18,28H,19H2
InChIKeyZVOQNGTYNREBQB-UHFFFAOYSA-N
XLogP8.88
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.46
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-[(3,4-dichlorophenyl)methylsulfanyl]indole?
The IUPAC name of 1-benzhydryl-3-[(3,4-dichlorophenyl)methylsulfanyl]indole (CID 43949435) is 1-benzhydryl-3-[(3,4-dichlorophenyl)methylsulfanyl]indole.
What is the SMILES notation for 1-benzhydryl-3-[(3,4-dichlorophenyl)methylsulfanyl]indole?
The canonical SMILES for 1-benzhydryl-3-[(3,4-dichlorophenyl)methylsulfanyl]indole is Clc1ccc(CSc2cn(C(c3ccccc3)c3ccccc3)c3ccccc23)cc1Cl.
What is the InChIKey of 1-benzhydryl-3-[(3,4-dichlorophenyl)methylsulfanyl]indole?
The InChIKey is ZVOQNGTYNREBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21Cl2NS/c29-24-16-15-20(17-25(24)30)19-32-27-18-31(26-14-8-7-13-23(26)27)28(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-18,28H,19H2.
What are the key properties of 1-benzhydryl-3-[(3,4-dichlorophenyl)methylsulfanyl]indole?
1-benzhydryl-3-[(3,4-dichlorophenyl)methylsulfanyl]indole has a molecular weight of 474.46 g/mol, XLogP of 8.88, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-3-[(3,4-dichlorophenyl)methylsulfanyl]indole is sourced from PubChem (CID 43949435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).