N-(dimethylaminosulfanyl)-2-[6-(4-methylphenyl)-1-(2-methylpropyl)indol-3-yl]ethanamine

C23H31N3S — CID 166910851

IUPACN-(dimethylaminosulfanyl)-2-[6-(4-methylphenyl)-1-(2-methylpropyl)indol-3-yl]ethanamine
SMILESCc1ccc(-c2ccc3c(CCNSN(C)C)cn(CC(C)C)c3c2)cc1
InChIInChI=1S/C23H31N3S/c1-17(2)15-26-16-21(12-13-24-27-25(4)5)22-11-10-20(14-23(22)26)19-8-6-18(3)7-9-19/h6-11,14,16-17,24H,12-13,15H2,1-5H3
InChIKeyZTIPSEJRHRNIEL-UHFFFAOYSA-N
MW381.59 g/mol
LogP5.53
Rot. Bonds8

About N-(dimethylaminosulfanyl)-2-[6-(4-methylphenyl)-1-(2-methylpropyl)indol-3-yl]ethanamine

N-(dimethylaminosulfanyl)-2-[6-(4-methylphenyl)-1-(2-methylpropyl)indol-3-yl]ethanamine (PubChem CID 166910851) has the molecular formula C23H31N3S and a molecular weight of 381.59 g/mol. Its IUPAC name is N-(dimethylaminosulfanyl)-2-[6-(4-methylphenyl)-1-(2-methylpropyl)indol-3-yl]ethanamine.

Molecular Properties

Compound NameN-(dimethylaminosulfanyl)-2-[6-(4-methylphenyl)-1-(2-methylpropyl)indol-3-yl]ethanamine
PubChem CID166910851
Molecular FormulaC23H31N3S
Molecular Weight381.59 g/mol
Exact Mass381.22
IUPAC NameN-(dimethylaminosulfanyl)-2-[6-(4-methylphenyl)-1-(2-methylpropyl)indol-3-yl]ethanamine
SMILESCc1ccc(-c2ccc3c(CCNSN(C)C)cn(CC(C)C)c3c2)cc1
InChIInChI=1S/C23H31N3S/c1-17(2)15-26-16-21(12-13-24-27-25(4)5)22-11-10-20(14-23(22)26)19-8-6-18(3)7-9-19/h6-11,14,16-17,24H,12-13,15H2,1-5H3
InChIKeyZTIPSEJRHRNIEL-UHFFFAOYSA-N
XLogP5.53
TPSA20.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.59
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of N-(dimethylaminosulfanyl)-2-[6-(4-methylphenyl)-1-(2-methylpropyl)indol-3-yl]ethanamine?
The IUPAC name of N-(dimethylaminosulfanyl)-2-[6-(4-methylphenyl)-1-(2-methylpropyl)indol-3-yl]ethanamine (CID 166910851) is N-(dimethylaminosulfanyl)-2-[6-(4-methylphenyl)-1-(2-methylpropyl)indol-3-yl]ethanamine.
What is the SMILES notation for N-(dimethylaminosulfanyl)-2-[6-(4-methylphenyl)-1-(2-methylpropyl)indol-3-yl]ethanamine?
The canonical SMILES for N-(dimethylaminosulfanyl)-2-[6-(4-methylphenyl)-1-(2-methylpropyl)indol-3-yl]ethanamine is Cc1ccc(-c2ccc3c(CCNSN(C)C)cn(CC(C)C)c3c2)cc1.
What is the InChIKey of N-(dimethylaminosulfanyl)-2-[6-(4-methylphenyl)-1-(2-methylpropyl)indol-3-yl]ethanamine?
The InChIKey is ZTIPSEJRHRNIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3S/c1-17(2)15-26-16-21(12-13-24-27-25(4)5)22-11-10-20(14-23(22)26)19-8-6-18(3)7-9-19/h6-11,14,16-17,24H,12-13,15H2,1-5H3.
What are the key properties of N-(dimethylaminosulfanyl)-2-[6-(4-methylphenyl)-1-(2-methylpropyl)indol-3-yl]ethanamine?
N-(dimethylaminosulfanyl)-2-[6-(4-methylphenyl)-1-(2-methylpropyl)indol-3-yl]ethanamine has a molecular weight of 381.59 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(dimethylaminosulfanyl)-2-[6-(4-methylphenyl)-1-(2-methylpropyl)indol-3-yl]ethanamine is sourced from PubChem (CID 166910851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).