N-(1H-indol-4-ylmethyl)-2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethanamine

C16H20N4S — CID 17221049

IUPACN-(1H-indol-4-ylmethyl)-2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethanamine
SMILESCc1[nH]cnc1CSCCNCc1cccc2[nH]ccc12
InChIInChI=1S/C16H20N4S/c1-12-16(20-11-19-12)10-21-8-7-17-9-13-3-2-4-15-14(13)5-6-18-15/h2-6,11,17-18H,7-10H2,1H3,(H,19,20)
InChIKeyLTPAWMMZVBWCDM-UHFFFAOYSA-N
MW300.43 g/mol
LogP3.22
Rot. Bonds7

About N-(1H-indol-4-ylmethyl)-2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethanamine

N-(1H-indol-4-ylmethyl)-2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethanamine (PubChem CID 17221049) has the molecular formula C16H20N4S and a molecular weight of 300.43 g/mol. Its IUPAC name is N-(1H-indol-4-ylmethyl)-2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethanamine.

Molecular Properties

Compound NameN-(1H-indol-4-ylmethyl)-2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethanamine
PubChem CID17221049
Molecular FormulaC16H20N4S
Molecular Weight300.43 g/mol
Exact Mass300.14
IUPAC NameN-(1H-indol-4-ylmethyl)-2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethanamine
SMILESCc1[nH]cnc1CSCCNCc1cccc2[nH]ccc12
InChIInChI=1S/C16H20N4S/c1-12-16(20-11-19-12)10-21-8-7-17-9-13-3-2-4-15-14(13)5-6-18-15/h2-6,11,17-18H,7-10H2,1H3,(H,19,20)
InChIKeyLTPAWMMZVBWCDM-UHFFFAOYSA-N
XLogP3.22
TPSA56.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1H-indol-4-ylmethyl)-2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethanamine?
The IUPAC name of N-(1H-indol-4-ylmethyl)-2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethanamine (CID 17221049) is N-(1H-indol-4-ylmethyl)-2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethanamine.
What is the SMILES notation for N-(1H-indol-4-ylmethyl)-2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethanamine?
The canonical SMILES for N-(1H-indol-4-ylmethyl)-2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethanamine is Cc1[nH]cnc1CSCCNCc1cccc2[nH]ccc12.
What is the InChIKey of N-(1H-indol-4-ylmethyl)-2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethanamine?
The InChIKey is LTPAWMMZVBWCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4S/c1-12-16(20-11-19-12)10-21-8-7-17-9-13-3-2-4-15-14(13)5-6-18-15/h2-6,11,17-18H,7-10H2,1H3,(H,19,20).
What are the key properties of N-(1H-indol-4-ylmethyl)-2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethanamine?
N-(1H-indol-4-ylmethyl)-2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethanamine has a molecular weight of 300.43 g/mol, XLogP of 3.22, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-indol-4-ylmethyl)-2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethanamine is sourced from PubChem (CID 17221049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).