N-(dimethylaminosulfanyl)-2-[6-(3-methoxyphenyl)-1-(2-methylpropyl)indol-3-yl]ethanamine

C23H31N3OS — CID 166912168

IUPACN-(dimethylaminosulfanyl)-2-[6-(3-methoxyphenyl)-1-(2-methylpropyl)indol-3-yl]ethanamine
SMILESCOc1cccc(-c2ccc3c(CCNSN(C)C)cn(CC(C)C)c3c2)c1
InChIInChI=1S/C23H31N3OS/c1-17(2)15-26-16-20(11-12-24-28-25(3)4)22-10-9-19(14-23(22)26)18-7-6-8-21(13-18)27-5/h6-10,13-14,16-17,24H,11-12,15H2,1-5H3
InChIKeyBCAUASOFTJTDPL-UHFFFAOYSA-N
MW397.59 g/mol
LogP5.23
Rot. Bonds9

About N-(dimethylaminosulfanyl)-2-[6-(3-methoxyphenyl)-1-(2-methylpropyl)indol-3-yl]ethanamine

N-(dimethylaminosulfanyl)-2-[6-(3-methoxyphenyl)-1-(2-methylpropyl)indol-3-yl]ethanamine (PubChem CID 166912168) has the molecular formula C23H31N3OS and a molecular weight of 397.59 g/mol. Its IUPAC name is N-(dimethylaminosulfanyl)-2-[6-(3-methoxyphenyl)-1-(2-methylpropyl)indol-3-yl]ethanamine.

Molecular Properties

Compound NameN-(dimethylaminosulfanyl)-2-[6-(3-methoxyphenyl)-1-(2-methylpropyl)indol-3-yl]ethanamine
PubChem CID166912168
Molecular FormulaC23H31N3OS
Molecular Weight397.59 g/mol
Exact Mass397.22
IUPAC NameN-(dimethylaminosulfanyl)-2-[6-(3-methoxyphenyl)-1-(2-methylpropyl)indol-3-yl]ethanamine
SMILESCOc1cccc(-c2ccc3c(CCNSN(C)C)cn(CC(C)C)c3c2)c1
InChIInChI=1S/C23H31N3OS/c1-17(2)15-26-16-20(11-12-24-28-25(3)4)22-10-9-19(14-23(22)26)18-7-6-8-21(13-18)27-5/h6-10,13-14,16-17,24H,11-12,15H2,1-5H3
InChIKeyBCAUASOFTJTDPL-UHFFFAOYSA-N
XLogP5.23
TPSA29.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.59
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(dimethylaminosulfanyl)-2-[6-(4-methylphenyl)-1-(2-methylpropyl)indol-3-yl]ethanamine
CID 166910851
N-(dimethylaminosulfanyl)-2-[1-(2-methylpropyl)-6-[4-(trifluoromethoxy)phenyl]indol-3-yl]ethanamine
CID 166911999
2-[6-(3-methoxyphenyl)-1-(2-methylpropyl)indol-3-yl]ethanamine
CID 166911481
2-[6-(benzhydrylideneamino)-1-(2-methylpropyl)indol-3-yl]-N-(dimethylaminosulfanyl)ethanamine
CID 166910660
3-[2-(dimethylsulfamoylamino)ethyl]-6-(2-methoxyphenyl)-1-(2-methylpropyl)indole
CID 166911189
3-[3-(2-aminoethyl)-1-(2-methylpropyl)indol-6-yl]aniline
CID 166911852
N,N-dimethyl-2-[1-(2-methylpropyl)-6-phenylindol-3-yl]ethanesulfonamide
CID 169304847
N-(dimethylsulfamoyl)-2-[6-methoxy-1-(2-methylpropyl)indol-3-yl]-N-methylethanamine
CID 166910854
methyl 2-[6-bromo-3-[2-(dimethylaminosulfanylamino)ethyl]indol-1-yl]acetate
CID 166912125
2-[1-[(2,4-difluorophenyl)methyl]-6-pyridin-4-ylindol-3-yl]-N-(dimethylaminosulfanyl)ethanamine
CID 166911390
2-(1-cyclopropyl-6-pyridin-4-ylindol-3-yl)-N-(dimethylaminosulfanyl)ethanamine
CID 166910876
3-[2-(dimethylsulfamoylamino)ethyl]-1-(2-methylpropyl)-6-propylindole
CID 166912114

Frequently Asked Questions

What is the IUPAC name of N-(dimethylaminosulfanyl)-2-[6-(3-methoxyphenyl)-1-(2-methylpropyl)indol-3-yl]ethanamine?
The IUPAC name of N-(dimethylaminosulfanyl)-2-[6-(3-methoxyphenyl)-1-(2-methylpropyl)indol-3-yl]ethanamine (CID 166912168) is N-(dimethylaminosulfanyl)-2-[6-(3-methoxyphenyl)-1-(2-methylpropyl)indol-3-yl]ethanamine.
What is the SMILES notation for N-(dimethylaminosulfanyl)-2-[6-(3-methoxyphenyl)-1-(2-methylpropyl)indol-3-yl]ethanamine?
The canonical SMILES for N-(dimethylaminosulfanyl)-2-[6-(3-methoxyphenyl)-1-(2-methylpropyl)indol-3-yl]ethanamine is COc1cccc(-c2ccc3c(CCNSN(C)C)cn(CC(C)C)c3c2)c1.
What is the InChIKey of N-(dimethylaminosulfanyl)-2-[6-(3-methoxyphenyl)-1-(2-methylpropyl)indol-3-yl]ethanamine?
The InChIKey is BCAUASOFTJTDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3OS/c1-17(2)15-26-16-20(11-12-24-28-25(3)4)22-10-9-19(14-23(22)26)18-7-6-8-21(13-18)27-5/h6-10,13-14,16-17,24H,11-12,15H2,1-5H3.
What are the key properties of N-(dimethylaminosulfanyl)-2-[6-(3-methoxyphenyl)-1-(2-methylpropyl)indol-3-yl]ethanamine?
N-(dimethylaminosulfanyl)-2-[6-(3-methoxyphenyl)-1-(2-methylpropyl)indol-3-yl]ethanamine has a molecular weight of 397.59 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(dimethylaminosulfanyl)-2-[6-(3-methoxyphenyl)-1-(2-methylpropyl)indol-3-yl]ethanamine is sourced from PubChem (CID 166912168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).