N-(2-chloro-4-methoxyphenyl)-3-(methylaminomethyl)-1-[3-(trifluoromethoxy)phenyl]sulfonylindol-6-amine

C24H21ClF3N3O4S — CID 122449429

IUPACN-(2-chloro-4-methoxyphenyl)-3-(methylaminomethyl)-1-[3-(trifluoromethoxy)phenyl]sulfonylindol-6-amine
SMILESCNCc1cn(S(=O)(=O)c2cccc(OC(F)(F)F)c2)c2cc(Nc3ccc(OC)cc3Cl)ccc12
InChIInChI=1S/C24H21ClF3N3O4S/c1-29-13-15-14-31(36(32,33)19-5-3-4-18(11-19)35-24(26,27)28)23-10-16(6-8-20(15)23)30-22-9-7-17(34-2)12-21(22)25/h3-12,14,29-30H,13H2,1-2H3
InChIKeyKNGLPLDWSAABGK-UHFFFAOYSA-N
MW539.96 g/mol
LogP5.90
Rot. Bonds8

About N-(2-chloro-4-methoxyphenyl)-3-(methylaminomethyl)-1-[3-(trifluoromethoxy)phenyl]sulfonylindol-6-amine

N-(2-chloro-4-methoxyphenyl)-3-(methylaminomethyl)-1-[3-(trifluoromethoxy)phenyl]sulfonylindol-6-amine (PubChem CID 122449429) has the molecular formula C24H21ClF3N3O4S and a molecular weight of 539.96 g/mol. Its IUPAC name is N-(2-chloro-4-methoxyphenyl)-3-(methylaminomethyl)-1-[3-(trifluoromethoxy)phenyl]sulfonylindol-6-amine.

Molecular Properties

Compound NameN-(2-chloro-4-methoxyphenyl)-3-(methylaminomethyl)-1-[3-(trifluoromethoxy)phenyl]sulfonylindol-6-amine
PubChem CID122449429
Molecular FormulaC24H21ClF3N3O4S
Molecular Weight539.96 g/mol
Exact Mass539.09
IUPAC NameN-(2-chloro-4-methoxyphenyl)-3-(methylaminomethyl)-1-[3-(trifluoromethoxy)phenyl]sulfonylindol-6-amine
SMILESCNCc1cn(S(=O)(=O)c2cccc(OC(F)(F)F)c2)c2cc(Nc3ccc(OC)cc3Cl)ccc12
InChIInChI=1S/C24H21ClF3N3O4S/c1-29-13-15-14-31(36(32,33)19-5-3-4-18(11-19)35-24(26,27)28)23-10-16(6-8-20(15)23)30-22-9-7-17(34-2)12-21(22)25/h3-12,14,29-30H,13H2,1-2H3
InChIKeyKNGLPLDWSAABGK-UHFFFAOYSA-N
XLogP5.90
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.96
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(2-chloro-4-methoxyphenyl)-3-(methylaminomethyl)-1-[3-(trifluoromethoxy)phenyl]sulfonylindol-6-amine 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-(2-chloro-4-methoxyphenyl)-3-(methylaminomethyl)-1-[3-(trifluoromethoxy)phenyl]sulfonylindol-6-amine?
The IUPAC name of N-(2-chloro-4-methoxyphenyl)-3-(methylaminomethyl)-1-[3-(trifluoromethoxy)phenyl]sulfonylindol-6-amine (CID 122449429) is N-(2-chloro-4-methoxyphenyl)-3-(methylaminomethyl)-1-[3-(trifluoromethoxy)phenyl]sulfonylindol-6-amine.
What is the SMILES notation for N-(2-chloro-4-methoxyphenyl)-3-(methylaminomethyl)-1-[3-(trifluoromethoxy)phenyl]sulfonylindol-6-amine?
The canonical SMILES for N-(2-chloro-4-methoxyphenyl)-3-(methylaminomethyl)-1-[3-(trifluoromethoxy)phenyl]sulfonylindol-6-amine is CNCc1cn(S(=O)(=O)c2cccc(OC(F)(F)F)c2)c2cc(Nc3ccc(OC)cc3Cl)ccc12.
What is the InChIKey of N-(2-chloro-4-methoxyphenyl)-3-(methylaminomethyl)-1-[3-(trifluoromethoxy)phenyl]sulfonylindol-6-amine?
The InChIKey is KNGLPLDWSAABGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3N3O4S/c1-29-13-15-14-31(36(32,33)19-5-3-4-18(11-19)35-24(26,27)28)23-10-16(6-8-20(15)23)30-22-9-7-17(34-2)12-21(22)25/h3-12,14,29-30H,13H2,1-2H3.
What are the key properties of N-(2-chloro-4-methoxyphenyl)-3-(methylaminomethyl)-1-[3-(trifluoromethoxy)phenyl]sulfonylindol-6-amine?
N-(2-chloro-4-methoxyphenyl)-3-(methylaminomethyl)-1-[3-(trifluoromethoxy)phenyl]sulfonylindol-6-amine has a molecular weight of 539.96 g/mol, XLogP of 5.90, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-methoxyphenyl)-3-(methylaminomethyl)-1-[3-(trifluoromethoxy)phenyl]sulfonylindol-6-amine is sourced from PubChem (CID 122449429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).