2-(1H-indol-3-yl)-N-tritylsulfanylethanamine

C29H26N2S — CID 23655840

IUPAC2-(1H-indol-3-yl)-N-tritylsulfanylethanamine
SMILESc1ccc(C(SNCCc2c[nH]c3ccccc23)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H26N2S/c1-4-12-24(13-5-1)29(25-14-6-2-7-15-25,26-16-8-3-9-17-26)32-31-21-20-23-22-30-28-19-11-10-18-27(23)28/h1-19,22,30-31H,20-21H2
InChIKeyBONWJRQYMDQMEK-UHFFFAOYSA-N
MW434.61 g/mol
LogP6.94
Rot. Bonds8

About 2-(1H-indol-3-yl)-N-tritylsulfanylethanamine

2-(1H-indol-3-yl)-N-tritylsulfanylethanamine (PubChem CID 23655840) has the molecular formula C29H26N2S and a molecular weight of 434.61 g/mol. Its IUPAC name is 2-(1H-indol-3-yl)-N-tritylsulfanylethanamine.

Molecular Properties

Compound Name2-(1H-indol-3-yl)-N-tritylsulfanylethanamine
PubChem CID23655840
Molecular FormulaC29H26N2S
Molecular Weight434.61 g/mol
Exact Mass434.18
IUPAC Name2-(1H-indol-3-yl)-N-tritylsulfanylethanamine
SMILESc1ccc(C(SNCCc2c[nH]c3ccccc23)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H26N2S/c1-4-12-24(13-5-1)29(25-14-6-2-7-15-25,26-16-8-3-9-17-26)32-31-21-20-23-22-30-28-19-11-10-18-27(23)28/h1-19,22,30-31H,20-21H2
InChIKeyBONWJRQYMDQMEK-UHFFFAOYSA-N
XLogP6.94
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.61
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(1H-indol-3-yl)-N-(trifluoromethyl)ethanamine
CID 54050405
N-[2-(1H-indol-3-yl)ethyl]-3-phenylprop-2-yn-1-amine;hydrochloride
CID 2979186
N-[2-(1H-indol-3-yl)ethyl]-1H-indol-3-amine
CID 91539379
2,2,2-trifluoro-N-[2-(1H-indol-3-yl)ethyl]ethanamine
CID 67232901
N-benzhydryl-2-(1H-indol-3-yl)ethanamine
CID 101231581
3-[4-(1H-indol-3-yl)butyl]-1H-indole
CID 57060044
N-[2-(1H-indol-3-yl)ethyl]-3-phenylprop-2-ynamide
CID 134217339
carbamic acid;N-[2-(1H-indol-3-yl)ethyl]hydroxylamine
CID 158434815
[2-[2-[2-(1H-indol-3-yl)ethylamino]ethyl]phenyl]methanol
CID 71385029
CID 176716293
CID 176716293
N-[2-(1H-indol-3-yl)ethyl]bicyclo[1.1.1]pentan-1-amine
CID 167072734
N-[2-(1H-indol-3-yl)ethyl]-1H-pyrrol-2-amine
CID 164562122

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-yl)-N-tritylsulfanylethanamine?
The IUPAC name of 2-(1H-indol-3-yl)-N-tritylsulfanylethanamine (CID 23655840) is 2-(1H-indol-3-yl)-N-tritylsulfanylethanamine.
What is the SMILES notation for 2-(1H-indol-3-yl)-N-tritylsulfanylethanamine?
The canonical SMILES for 2-(1H-indol-3-yl)-N-tritylsulfanylethanamine is c1ccc(C(SNCCc2c[nH]c3ccccc23)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-(1H-indol-3-yl)-N-tritylsulfanylethanamine?
The InChIKey is BONWJRQYMDQMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2S/c1-4-12-24(13-5-1)29(25-14-6-2-7-15-25,26-16-8-3-9-17-26)32-31-21-20-23-22-30-28-19-11-10-18-27(23)28/h1-19,22,30-31H,20-21H2.
What are the key properties of 2-(1H-indol-3-yl)-N-tritylsulfanylethanamine?
2-(1H-indol-3-yl)-N-tritylsulfanylethanamine has a molecular weight of 434.61 g/mol, XLogP of 6.94, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-yl)-N-tritylsulfanylethanamine is sourced from PubChem (CID 23655840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).