1-benzhydryl-3-[(4-nitrophenyl)methylsulfanyl]indole

C28H22N2O2S — CID 43949295

IUPAC1-benzhydryl-3-[(4-nitrophenyl)methylsulfanyl]indole
SMILESO=[N+]([O-])c1ccc(CSc2cn(C(c3ccccc3)c3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C28H22N2O2S/c31-30(32)24-17-15-21(16-18-24)20-33-27-19-29(26-14-8-7-13-25(26)27)28(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-19,28H,20H2
InChIKeyIQLNUHYRTJVLRC-UHFFFAOYSA-N
MW450.56 g/mol
LogP7.48
Rot. Bonds7

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

1-benzhydryl-3-[(4-nitrophenyl)methylsulfanyl]indole (PubChem CID 43949295) has the molecular formula C28H22N2O2S and a molecular weight of 450.56 g/mol. Its IUPAC name is 1-benzhydryl-3-[(4-nitrophenyl)methylsulfanyl]indole.

Molecular Properties

Compound Name1-benzhydryl-3-[(4-nitrophenyl)methylsulfanyl]indole
PubChem CID43949295
Molecular FormulaC28H22N2O2S
Molecular Weight450.56 g/mol
Exact Mass450.14
IUPAC Name1-benzhydryl-3-[(4-nitrophenyl)methylsulfanyl]indole
SMILESO=[N+]([O-])c1ccc(CSc2cn(C(c3ccccc3)c3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C28H22N2O2S/c31-30(32)24-17-15-21(16-18-24)20-33-27-19-29(26-14-8-7-13-25(26)27)28(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-19,28H,20H2
InChIKeyIQLNUHYRTJVLRC-UHFFFAOYSA-N
XLogP7.48
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.56
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-[(4-nitrophenyl)methylsulfanyl]indole?
The IUPAC name of 1-benzhydryl-3-[(4-nitrophenyl)methylsulfanyl]indole (CID 43949295) is 1-benzhydryl-3-[(4-nitrophenyl)methylsulfanyl]indole.
What is the SMILES notation for 1-benzhydryl-3-[(4-nitrophenyl)methylsulfanyl]indole?
The canonical SMILES for 1-benzhydryl-3-[(4-nitrophenyl)methylsulfanyl]indole is O=[N+]([O-])c1ccc(CSc2cn(C(c3ccccc3)c3ccccc3)c3ccccc23)cc1.
What is the InChIKey of 1-benzhydryl-3-[(4-nitrophenyl)methylsulfanyl]indole?
The InChIKey is IQLNUHYRTJVLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O2S/c31-30(32)24-17-15-21(16-18-24)20-33-27-19-29(26-14-8-7-13-25(26)27)28(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-19,28H,20H2.
What are the key properties of 1-benzhydryl-3-[(4-nitrophenyl)methylsulfanyl]indole?
1-benzhydryl-3-[(4-nitrophenyl)methylsulfanyl]indole has a molecular weight of 450.56 g/mol, XLogP of 7.48, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-3-[(4-nitrophenyl)methylsulfanyl]indole is sourced from PubChem (CID 43949295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).