4-[(1,2-dimethylindol-3-yl)methyl]-N-(4-methoxyphenyl)aniline;trihydroxy(methyl)-λ4-sulfane

C25H30N2O4S — CID 90935957

IUPAC4-[(1,2-dimethylindol-3-yl)methyl]-N-(4-methoxyphenyl)aniline;trihydroxy(methyl)-λ4-sulfane
SMILESCOc1ccc(Nc2ccc(Cc3c(C)n(C)c4ccccc34)cc2)cc1.CS(O)(O)O
InChIInChI=1S/C24H24N2O.CH6O3S/c1-17-23(22-6-4-5-7-24(22)26(17)2)16-18-8-10-19(11-9-18)25-20-12-14-21(27-3)15-13-20;1-5(2,3)4/h4-15,25H,16H2,1-3H3;2-4H,1H3
InChIKeyKFYJYJFYPVROPF-UHFFFAOYSA-N
MW454.59 g/mol
LogP6.67
Rot. Bonds5

About 4-[(1,2-dimethylindol-3-yl)methyl]-N-(4-methoxyphenyl)aniline;trihydroxy(methyl)-λ4-sulfane

4-[(1,2-dimethylindol-3-yl)methyl]-N-(4-methoxyphenyl)aniline;trihydroxy(methyl)-λ4-sulfane (PubChem CID 90935957) has the molecular formula C25H30N2O4S and a molecular weight of 454.59 g/mol. Its IUPAC name is 4-[(1,2-dimethylindol-3-yl)methyl]-N-(4-methoxyphenyl)aniline;trihydroxy(methyl)-λ4-sulfane.

Molecular Properties

Compound Name4-[(1,2-dimethylindol-3-yl)methyl]-N-(4-methoxyphenyl)aniline;trihydroxy(methyl)-λ4-sulfane
PubChem CID90935957
Molecular FormulaC25H30N2O4S
Molecular Weight454.59 g/mol
Exact Mass454.19
IUPAC Name4-[(1,2-dimethylindol-3-yl)methyl]-N-(4-methoxyphenyl)aniline;trihydroxy(methyl)-λ4-sulfane
SMILESCOc1ccc(Nc2ccc(Cc3c(C)n(C)c4ccccc34)cc2)cc1.CS(O)(O)O
InChIInChI=1S/C24H24N2O.CH6O3S/c1-17-23(22-6-4-5-7-24(22)26(17)2)16-18-8-10-19(11-9-18)25-20-12-14-21(27-3)15-13-20;1-5(2,3)4/h4-15,25H,16H2,1-3H3;2-4H,1H3
InChIKeyKFYJYJFYPVROPF-UHFFFAOYSA-N
XLogP6.67
TPSA86.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.59
LogP ≤ 56.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(1,2-dimethylindol-3-yl)methyl]-N-(4-methoxyphenyl)aniline;trihydroxy(methyl)-λ4-sulfane 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 4-[(1,2-dimethylindol-3-yl)methyl]-N-(4-methoxyphenyl)aniline;trihydroxy(methyl)-λ4-sulfane?
The IUPAC name of 4-[(1,2-dimethylindol-3-yl)methyl]-N-(4-methoxyphenyl)aniline;trihydroxy(methyl)-λ4-sulfane (CID 90935957) is 4-[(1,2-dimethylindol-3-yl)methyl]-N-(4-methoxyphenyl)aniline;trihydroxy(methyl)-λ4-sulfane.
What is the SMILES notation for 4-[(1,2-dimethylindol-3-yl)methyl]-N-(4-methoxyphenyl)aniline;trihydroxy(methyl)-λ4-sulfane?
The canonical SMILES for 4-[(1,2-dimethylindol-3-yl)methyl]-N-(4-methoxyphenyl)aniline;trihydroxy(methyl)-λ4-sulfane is COc1ccc(Nc2ccc(Cc3c(C)n(C)c4ccccc34)cc2)cc1.CS(O)(O)O.
What is the InChIKey of 4-[(1,2-dimethylindol-3-yl)methyl]-N-(4-methoxyphenyl)aniline;trihydroxy(methyl)-λ4-sulfane?
The InChIKey is KFYJYJFYPVROPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O.CH6O3S/c1-17-23(22-6-4-5-7-24(22)26(17)2)16-18-8-10-19(11-9-18)25-20-12-14-21(27-3)15-13-20;1-5(2,3)4/h4-15,25H,16H2,1-3H3;2-4H,1H3.
What are the key properties of 4-[(1,2-dimethylindol-3-yl)methyl]-N-(4-methoxyphenyl)aniline;trihydroxy(methyl)-λ4-sulfane?
4-[(1,2-dimethylindol-3-yl)methyl]-N-(4-methoxyphenyl)aniline;trihydroxy(methyl)-λ4-sulfane has a molecular weight of 454.59 g/mol, XLogP of 6.67, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,2-dimethylindol-3-yl)methyl]-N-(4-methoxyphenyl)aniline;trihydroxy(methyl)-λ4-sulfane is sourced from PubChem (CID 90935957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).