1-[(2-chlorophenyl)methyl]-3-[(4-nitrophenyl)methylsulfanyl]indole

C22H17ClN2O2S — CID 4150110

IUPAC1-[(2-chlorophenyl)methyl]-3-[(4-nitrophenyl)methylsulfanyl]indole
SMILESO=[N+]([O-])c1ccc(CSc2cn(Cc3ccccc3Cl)c3ccccc23)cc1
InChIInChI=1S/C22H17ClN2O2S/c23-20-7-3-1-5-17(20)13-24-14-22(19-6-2-4-8-21(19)24)28-15-16-9-11-18(12-10-16)25(26)27/h1-12,14H,13,15H2
InChIKeyJVOJOFZEAIRCCU-UHFFFAOYSA-N
MW408.91 g/mol
LogP6.54
Rot. Bonds6

About 1-[(2-chlorophenyl)methyl]-3-[(4-nitrophenyl)methylsulfanyl]indole

1-[(2-chlorophenyl)methyl]-3-[(4-nitrophenyl)methylsulfanyl]indole (PubChem CID 4150110) has the molecular formula C22H17ClN2O2S and a molecular weight of 408.91 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-[(4-nitrophenyl)methylsulfanyl]indole.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3-[(4-nitrophenyl)methylsulfanyl]indole
PubChem CID4150110
Molecular FormulaC22H17ClN2O2S
Molecular Weight408.91 g/mol
Exact Mass408.07
IUPAC Name1-[(2-chlorophenyl)methyl]-3-[(4-nitrophenyl)methylsulfanyl]indole
SMILESO=[N+]([O-])c1ccc(CSc2cn(Cc3ccccc3Cl)c3ccccc23)cc1
InChIInChI=1S/C22H17ClN2O2S/c23-20-7-3-1-5-17(20)13-24-14-22(19-6-2-4-8-21(19)24)28-15-16-9-11-18(12-10-16)25(26)27/h1-12,14H,13,15H2
InChIKeyJVOJOFZEAIRCCU-UHFFFAOYSA-N
XLogP6.54
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.91
LogP ≤ 56.54
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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Related Compounds

1-[(4-nitrophenyl)methyl]-3-[(4-nitrophenyl)methylsulfanyl]indole
CID 23734789
2-[3-[(4-nitrophenyl)methylsulfanyl]indol-1-yl]-1-pyrrolidin-1-ylethanone
CID 18563338
1-benzhydryl-3-[(4-nitrophenyl)methylsulfanyl]indole
CID 43949295
2-[1-[(4-nitrophenyl)methyl]indol-3-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 5070032
N-(2,3-dimethylphenyl)-2-[1-[(4-nitrophenyl)methyl]indol-3-yl]sulfanylacetamide
CID 4181448
1-[(4-nitrophenyl)methyl]indole-3-carbaldehyde
CID 883381
2-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]sulfanyl-N-(4-nitrophenyl)acetamide
CID 4094177
2-[1-[(2-chlorophenyl)methyl]indol-3-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide
CID 4319508
2-[1-[(2-chlorophenyl)methyl]indol-3-yl]acetic acid
CID 28599809
(5E)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126279410
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-[(2-methylphenyl)methyl]indole
CID 4133471
1-chloro-2-[(2-chlorophenyl)sulfanylmethyl]-4-nitrobenzene
CID 43169240

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3-[(4-nitrophenyl)methylsulfanyl]indole?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-[(4-nitrophenyl)methylsulfanyl]indole (CID 4150110) is 1-[(2-chlorophenyl)methyl]-3-[(4-nitrophenyl)methylsulfanyl]indole.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3-[(4-nitrophenyl)methylsulfanyl]indole?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-[(4-nitrophenyl)methylsulfanyl]indole is O=[N+]([O-])c1ccc(CSc2cn(Cc3ccccc3Cl)c3ccccc23)cc1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3-[(4-nitrophenyl)methylsulfanyl]indole?
The InChIKey is JVOJOFZEAIRCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O2S/c23-20-7-3-1-5-17(20)13-24-14-22(19-6-2-4-8-21(19)24)28-15-16-9-11-18(12-10-16)25(26)27/h1-12,14H,13,15H2.
What are the key properties of 1-[(2-chlorophenyl)methyl]-3-[(4-nitrophenyl)methylsulfanyl]indole?
1-[(2-chlorophenyl)methyl]-3-[(4-nitrophenyl)methylsulfanyl]indole has a molecular weight of 408.91 g/mol, XLogP of 6.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-3-[(4-nitrophenyl)methylsulfanyl]indole is sourced from PubChem (CID 4150110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).