N-(1H-indol-6-ylmethyl)-2-phenylsulfanylethanamine

C17H18N2S — CID 102910230

IUPACN-(1H-indol-6-ylmethyl)-2-phenylsulfanylethanamine
SMILESc1ccc(SCCNCc2ccc3cc[nH]c3c2)cc1
InChIInChI=1S/C17H18N2S/c1-2-4-16(5-3-1)20-11-10-18-13-14-6-7-15-8-9-19-17(15)12-14/h1-9,12,18-19H,10-11,13H2
InChIKeyGAVKERKFQDPUPH-UHFFFAOYSA-N
MW282.41 g/mol
LogP4.05
Rot. Bonds6

About N-(1H-indol-6-ylmethyl)-2-phenylsulfanylethanamine

N-(1H-indol-6-ylmethyl)-2-phenylsulfanylethanamine (PubChem CID 102910230) has the molecular formula C17H18N2S and a molecular weight of 282.41 g/mol. Its IUPAC name is N-(1H-indol-6-ylmethyl)-2-phenylsulfanylethanamine.

Molecular Properties

Compound NameN-(1H-indol-6-ylmethyl)-2-phenylsulfanylethanamine
PubChem CID102910230
Molecular FormulaC17H18N2S
Molecular Weight282.41 g/mol
Exact Mass282.12
IUPAC NameN-(1H-indol-6-ylmethyl)-2-phenylsulfanylethanamine
SMILESc1ccc(SCCNCc2ccc3cc[nH]c3c2)cc1
InChIInChI=1S/C17H18N2S/c1-2-4-16(5-3-1)20-11-10-18-13-14-6-7-15-8-9-19-17(15)12-14/h1-9,12,18-19H,10-11,13H2
InChIKeyGAVKERKFQDPUPH-UHFFFAOYSA-N
XLogP4.05
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(1H-indol-6-ylmethyl)butan-1-amine
CID 63749151
N-(1H-indol-6-ylmethyl)aniline
CID 29012556
N-(isoquinolin-6-ylmethyl)-2-phenylsulfanylethanamine
CID 107038074
N-[(3,4-dimethoxyphenyl)methyl]-2-phenylsulfanylethanamine
CID 15326859
2-(3-chlorophenyl)-N-(1H-indol-6-ylmethyl)ethanamine
CID 53274413
N-(1H-indol-6-ylmethyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 102909156
N-(1H-indol-6-ylmethyl)-2-(4-methoxyphenyl)ethanamine
CID 53274315
N-(1H-indol-6-ylmethyl)-2-pyridin-3-ylethanamine
CID 102909982
3-ethenoxy-N-(1H-indol-6-ylmethyl)propan-1-amine
CID 102909372
2-phenylsulfanyl-N-(pyridin-4-ylmethyl)ethanamine
CID 60664698
N-(1H-indol-6-ylmethyl)but-2-yn-1-amine
CID 102911908
2-phenylsulfanyl-N-[(4-trimethylsilylphenyl)methyl]ethanamine
CID 103437612

Frequently Asked Questions

What is the IUPAC name of N-(1H-indol-6-ylmethyl)-2-phenylsulfanylethanamine?
The IUPAC name of N-(1H-indol-6-ylmethyl)-2-phenylsulfanylethanamine (CID 102910230) is N-(1H-indol-6-ylmethyl)-2-phenylsulfanylethanamine.
What is the SMILES notation for N-(1H-indol-6-ylmethyl)-2-phenylsulfanylethanamine?
The canonical SMILES for N-(1H-indol-6-ylmethyl)-2-phenylsulfanylethanamine is c1ccc(SCCNCc2ccc3cc[nH]c3c2)cc1.
What is the InChIKey of N-(1H-indol-6-ylmethyl)-2-phenylsulfanylethanamine?
The InChIKey is GAVKERKFQDPUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2S/c1-2-4-16(5-3-1)20-11-10-18-13-14-6-7-15-8-9-19-17(15)12-14/h1-9,12,18-19H,10-11,13H2.
What are the key properties of N-(1H-indol-6-ylmethyl)-2-phenylsulfanylethanamine?
N-(1H-indol-6-ylmethyl)-2-phenylsulfanylethanamine has a molecular weight of 282.41 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-indol-6-ylmethyl)-2-phenylsulfanylethanamine is sourced from PubChem (CID 102910230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).