N-[[5-fluoro-2-(4-methylsulfonylphenyl)-1H-indol-3-yl]methylideneamino]-4-methylaniline

C23H20FN3O2S — CID 146015166

IUPACN-[[5-fluoro-2-(4-methylsulfonylphenyl)-1H-indol-3-yl]methylideneamino]-4-methylaniline
SMILESCc1ccc(NN=Cc2c(-c3ccc(S(C)(=O)=O)cc3)[nH]c3ccc(F)cc23)cc1
InChIInChI=1S/C23H20FN3O2S/c1-15-3-8-18(9-4-15)27-25-14-21-20-13-17(24)7-12-22(20)26-23(21)16-5-10-19(11-6-16)30(2,28)29/h3-14,26-27H,1-2H3
InChIKeyBCCXGOJIERYKAM-UHFFFAOYSA-N
MW421.50 g/mol
LogP5.13
Rot. Bonds5

About N-[[5-fluoro-2-(4-methylsulfonylphenyl)-1H-indol-3-yl]methylideneamino]-4-methylaniline

N-[[5-fluoro-2-(4-methylsulfonylphenyl)-1H-indol-3-yl]methylideneamino]-4-methylaniline (PubChem CID 146015166) has the molecular formula C23H20FN3O2S and a molecular weight of 421.50 g/mol. Its IUPAC name is N-[[5-fluoro-2-(4-methylsulfonylphenyl)-1H-indol-3-yl]methylideneamino]-4-methylaniline.

Molecular Properties

Compound NameN-[[5-fluoro-2-(4-methylsulfonylphenyl)-1H-indol-3-yl]methylideneamino]-4-methylaniline
PubChem CID146015166
Molecular FormulaC23H20FN3O2S
Molecular Weight421.50 g/mol
Exact Mass421.13
IUPAC NameN-[[5-fluoro-2-(4-methylsulfonylphenyl)-1H-indol-3-yl]methylideneamino]-4-methylaniline
SMILESCc1ccc(NN=Cc2c(-c3ccc(S(C)(=O)=O)cc3)[nH]c3ccc(F)cc23)cc1
InChIInChI=1S/C23H20FN3O2S/c1-15-3-8-18(9-4-15)27-25-14-21-20-13-17(24)7-12-22(20)26-23(21)16-5-10-19(11-6-16)30(2,28)29/h3-14,26-27H,1-2H3
InChIKeyBCCXGOJIERYKAM-UHFFFAOYSA-N
XLogP5.13
TPSA74.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.50
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[[5-fluoro-2-(4-methylsulfonylphenyl)-1H-indol-3-yl]methylideneamino]-4-methylaniline 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-[[5-fluoro-2-(4-methylsulfonylphenyl)-1H-indol-3-yl]methylideneamino]-4-methylaniline?
The IUPAC name of N-[[5-fluoro-2-(4-methylsulfonylphenyl)-1H-indol-3-yl]methylideneamino]-4-methylaniline (CID 146015166) is N-[[5-fluoro-2-(4-methylsulfonylphenyl)-1H-indol-3-yl]methylideneamino]-4-methylaniline.
What is the SMILES notation for N-[[5-fluoro-2-(4-methylsulfonylphenyl)-1H-indol-3-yl]methylideneamino]-4-methylaniline?
The canonical SMILES for N-[[5-fluoro-2-(4-methylsulfonylphenyl)-1H-indol-3-yl]methylideneamino]-4-methylaniline is Cc1ccc(NN=Cc2c(-c3ccc(S(C)(=O)=O)cc3)[nH]c3ccc(F)cc23)cc1.
What is the InChIKey of N-[[5-fluoro-2-(4-methylsulfonylphenyl)-1H-indol-3-yl]methylideneamino]-4-methylaniline?
The InChIKey is BCCXGOJIERYKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O2S/c1-15-3-8-18(9-4-15)27-25-14-21-20-13-17(24)7-12-22(20)26-23(21)16-5-10-19(11-6-16)30(2,28)29/h3-14,26-27H,1-2H3.
What are the key properties of N-[[5-fluoro-2-(4-methylsulfonylphenyl)-1H-indol-3-yl]methylideneamino]-4-methylaniline?
N-[[5-fluoro-2-(4-methylsulfonylphenyl)-1H-indol-3-yl]methylideneamino]-4-methylaniline has a molecular weight of 421.50 g/mol, XLogP of 5.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-fluoro-2-(4-methylsulfonylphenyl)-1H-indol-3-yl]methylideneamino]-4-methylaniline is sourced from PubChem (CID 146015166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).