N-[1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]-2-fluoroacetamide

C23H16F3N3O3S — CID 10390014

IUPACN-[1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]-2-fluoroacetamide
SMILESO=C(CF)Nc1ccc2c(Sc3ccccc3[N+](=O)[O-])cn(Cc3cc(F)cc(F)c3)c2c1
InChIInChI=1S/C23H16F3N3O3S/c24-11-23(30)27-17-5-6-18-20(10-17)28(12-14-7-15(25)9-16(26)8-14)13-22(18)33-21-4-2-1-3-19(21)29(31)32/h1-10,13H,11-12H2,(H,27,30)
InChIKeyUKUPIZSRHVLUBC-UHFFFAOYSA-N
MW471.46 g/mol
LogP5.94
Rot. Bonds7

About N-[1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]-2-fluoroacetamide

N-[1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]-2-fluoroacetamide (PubChem CID 10390014) has the molecular formula C23H16F3N3O3S and a molecular weight of 471.46 g/mol. Its IUPAC name is N-[1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]-2-fluoroacetamide.

Molecular Properties

Compound NameN-[1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]-2-fluoroacetamide
PubChem CID10390014
Molecular FormulaC23H16F3N3O3S
Molecular Weight471.46 g/mol
Exact Mass471.09
IUPAC NameN-[1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]-2-fluoroacetamide
SMILESO=C(CF)Nc1ccc2c(Sc3ccccc3[N+](=O)[O-])cn(Cc3cc(F)cc(F)c3)c2c1
InChIInChI=1S/C23H16F3N3O3S/c24-11-23(30)27-17-5-6-18-20(10-17)28(12-14-7-15(25)9-16(26)8-14)13-22(18)33-21-4-2-1-3-19(21)29(31)32/h1-10,13H,11-12H2,(H,27,30)
InChIKeyUKUPIZSRHVLUBC-UHFFFAOYSA-N
XLogP5.94
TPSA77.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.46
LogP ≤ 55.94
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'}

Analyze N-[1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]-2-fluoroacetamide 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 N-[1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]-2-fluoroacetamide?
The IUPAC name of N-[1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]-2-fluoroacetamide (CID 10390014) is N-[1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]-2-fluoroacetamide.
What is the SMILES notation for N-[1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]-2-fluoroacetamide?
The canonical SMILES for N-[1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]-2-fluoroacetamide is O=C(CF)Nc1ccc2c(Sc3ccccc3[N+](=O)[O-])cn(Cc3cc(F)cc(F)c3)c2c1.
What is the InChIKey of N-[1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]-2-fluoroacetamide?
The InChIKey is UKUPIZSRHVLUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N3O3S/c24-11-23(30)27-17-5-6-18-20(10-17)28(12-14-7-15(25)9-16(26)8-14)13-22(18)33-21-4-2-1-3-19(21)29(31)32/h1-10,13H,11-12H2,(H,27,30).
What are the key properties of N-[1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]-2-fluoroacetamide?
N-[1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]-2-fluoroacetamide has a molecular weight of 471.46 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]-2-fluoroacetamide is sourced from PubChem (CID 10390014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).