N-[(2-methyl-1H-indol-3-yl)-(3,4,5-trimethoxyphenyl)methyl]-3-(trifluoromethyl)aniline

C26H25F3N2O3 — CID 131880606

IUPACN-[(2-methyl-1H-indol-3-yl)-(3,4,5-trimethoxyphenyl)methyl]-3-(trifluoromethyl)aniline
SMILESCOc1cc(C(Nc2cccc(C(F)(F)F)c2)c2c(C)[nH]c3ccccc23)cc(OC)c1OC
InChIInChI=1S/C26H25F3N2O3/c1-15-23(19-10-5-6-11-20(19)30-15)24(31-18-9-7-8-17(14-18)26(27,28)29)16-12-21(32-2)25(34-4)22(13-16)33-3/h5-14,24,30-31H,1-4H3
InChIKeyLYBCAWPTXKXJJD-UHFFFAOYSA-N
MW470.49 g/mol
LogP6.72
Rot. Bonds7

About N-[(2-methyl-1H-indol-3-yl)-(3,4,5-trimethoxyphenyl)methyl]-3-(trifluoromethyl)aniline

N-[(2-methyl-1H-indol-3-yl)-(3,4,5-trimethoxyphenyl)methyl]-3-(trifluoromethyl)aniline (PubChem CID 131880606) has the molecular formula C26H25F3N2O3 and a molecular weight of 470.49 g/mol. Its IUPAC name is N-[(2-methyl-1H-indol-3-yl)-(3,4,5-trimethoxyphenyl)methyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(2-methyl-1H-indol-3-yl)-(3,4,5-trimethoxyphenyl)methyl]-3-(trifluoromethyl)aniline
PubChem CID131880606
Molecular FormulaC26H25F3N2O3
Molecular Weight470.49 g/mol
Exact Mass470.18
IUPAC NameN-[(2-methyl-1H-indol-3-yl)-(3,4,5-trimethoxyphenyl)methyl]-3-(trifluoromethyl)aniline
SMILESCOc1cc(C(Nc2cccc(C(F)(F)F)c2)c2c(C)[nH]c3ccccc23)cc(OC)c1OC
InChIInChI=1S/C26H25F3N2O3/c1-15-23(19-10-5-6-11-20(19)30-15)24(31-18-9-7-8-17(14-18)26(27,28)29)16-12-21(32-2)25(34-4)22(13-16)33-3/h5-14,24,30-31H,1-4H3
InChIKeyLYBCAWPTXKXJJD-UHFFFAOYSA-N
XLogP6.72
TPSA55.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.49
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze N-[(2-methyl-1H-indol-3-yl)-(3,4,5-trimethoxyphenyl)methyl]-3-(trifluoromethyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3,4-dimethoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]-4-fluoroaniline
CID 23821424
ethyl 4-[[(3,4-dimethoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]amino]benzoate
CID 3429869
N-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]aniline
CID 1403996
4-methoxy-N-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]aniline
CID 1404002
3,5-dimethyl-N-[(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]aniline
CID 3631684
4,5,6-trimethoxy-N-[3-(trifluoromethyl)phenyl]-1H-indole-2-carboxamide
CID 4975849
N-[1-(4-fluorophenyl)propyl]-3-(trifluoromethyl)aniline
CID 43095598
2-[hydroxy-(2-methyl-1H-indol-3-yl)methyl]-6-methoxyphenol
CID 23826391
N-[3-(trifluoromethyl)phenyl]-4-(3,4,5-trimethoxyphenyl)pyridin-2-amine
CID 10158076
4-methyl-N-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]pyridin-2-amine
CID 1404025
4-iodo-N-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-3-ylmethyl]aniline
CID 1184822
1-[3-(trifluoromethyl)phenyl]-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine
CID 78805305

Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-1H-indol-3-yl)-(3,4,5-trimethoxyphenyl)methyl]-3-(trifluoromethyl)aniline?
The IUPAC name of N-[(2-methyl-1H-indol-3-yl)-(3,4,5-trimethoxyphenyl)methyl]-3-(trifluoromethyl)aniline (CID 131880606) is N-[(2-methyl-1H-indol-3-yl)-(3,4,5-trimethoxyphenyl)methyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(2-methyl-1H-indol-3-yl)-(3,4,5-trimethoxyphenyl)methyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for N-[(2-methyl-1H-indol-3-yl)-(3,4,5-trimethoxyphenyl)methyl]-3-(trifluoromethyl)aniline is COc1cc(C(Nc2cccc(C(F)(F)F)c2)c2c(C)[nH]c3ccccc23)cc(OC)c1OC.
What is the InChIKey of N-[(2-methyl-1H-indol-3-yl)-(3,4,5-trimethoxyphenyl)methyl]-3-(trifluoromethyl)aniline?
The InChIKey is LYBCAWPTXKXJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N2O3/c1-15-23(19-10-5-6-11-20(19)30-15)24(31-18-9-7-8-17(14-18)26(27,28)29)16-12-21(32-2)25(34-4)22(13-16)33-3/h5-14,24,30-31H,1-4H3.
What are the key properties of N-[(2-methyl-1H-indol-3-yl)-(3,4,5-trimethoxyphenyl)methyl]-3-(trifluoromethyl)aniline?
N-[(2-methyl-1H-indol-3-yl)-(3,4,5-trimethoxyphenyl)methyl]-3-(trifluoromethyl)aniline has a molecular weight of 470.49 g/mol, XLogP of 6.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyl-1H-indol-3-yl)-(3,4,5-trimethoxyphenyl)methyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 131880606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).