2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-N-(4-nitrophenyl)acetamide

C23H18FN3O3S — CID 3643428

IUPAC2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-N-(4-nitrophenyl)acetamide
SMILESO=C(CSc1cn(Cc2cccc(F)c2)c2ccccc12)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H18FN3O3S/c24-17-5-3-4-16(12-17)13-26-14-22(20-6-1-2-7-21(20)26)31-15-23(28)25-18-8-10-19(11-9-18)27(29)30/h1-12,14H,13,15H2,(H,25,28)
InChIKeyZCHZBIJEEOOHCW-UHFFFAOYSA-N
MW435.48 g/mol
LogP5.47
Rot. Bonds7

About 2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-N-(4-nitrophenyl)acetamide

2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-N-(4-nitrophenyl)acetamide (PubChem CID 3643428) has the molecular formula C23H18FN3O3S and a molecular weight of 435.48 g/mol. Its IUPAC name is 2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-N-(4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-N-(4-nitrophenyl)acetamide
PubChem CID3643428
Molecular FormulaC23H18FN3O3S
Molecular Weight435.48 g/mol
Exact Mass435.11
IUPAC Name2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-N-(4-nitrophenyl)acetamide
SMILESO=C(CSc1cn(Cc2cccc(F)c2)c2ccccc12)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H18FN3O3S/c24-17-5-3-4-16(12-17)13-26-14-22(20-6-1-2-7-21(20)26)31-15-23(28)25-18-8-10-19(11-9-18)27(29)30/h1-12,14H,13,15H2,(H,25,28)
InChIKeyZCHZBIJEEOOHCW-UHFFFAOYSA-N
XLogP5.47
TPSA77.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.48
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-N-(4-nitrophenyl)acetamide?
The IUPAC name of 2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-N-(4-nitrophenyl)acetamide (CID 3643428) is 2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-N-(4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-N-(4-nitrophenyl)acetamide?
The canonical SMILES for 2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-N-(4-nitrophenyl)acetamide is O=C(CSc1cn(Cc2cccc(F)c2)c2ccccc12)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-N-(4-nitrophenyl)acetamide?
The InChIKey is ZCHZBIJEEOOHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O3S/c24-17-5-3-4-16(12-17)13-26-14-22(20-6-1-2-7-21(20)26)31-15-23(28)25-18-8-10-19(11-9-18)27(29)30/h1-12,14H,13,15H2,(H,25,28).
What are the key properties of 2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-N-(4-nitrophenyl)acetamide?
2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-N-(4-nitrophenyl)acetamide has a molecular weight of 435.48 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 3643428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).