2-[5-(hydroxy-methyl-naphthalen-1-yl-oxo-λ6-sulfanyl)-2-methyl-1H-indol-3-yl]ethanamine

C22H24N2O2S — CID 142211139

IUPAC2-[5-(hydroxy-methyl-naphthalen-1-yl-oxo-λ6-sulfanyl)-2-methyl-1H-indol-3-yl]ethanamine
SMILESCc1[nH]c2ccc(S(C)(=O)(O)c3cccc4ccccc34)cc2c1CCN
InChIInChI=1S/C22H24N2O2S/c1-15-18(12-13-23)20-14-17(10-11-21(20)24-15)27(2,25,26)22-9-5-7-16-6-3-4-8-19(16)22/h3-11,14,24H,12-13,23H2,1-2H3,(H,25,26)
InChIKeyAIJPQGDPCKZBRZ-UHFFFAOYSA-N
MW380.51 g/mol
LogP4.47
Rot. Bonds4

About 2-[5-(hydroxy-methyl-naphthalen-1-yl-oxo-λ6-sulfanyl)-2-methyl-1H-indol-3-yl]ethanamine

2-[5-(hydroxy-methyl-naphthalen-1-yl-oxo-λ6-sulfanyl)-2-methyl-1H-indol-3-yl]ethanamine (PubChem CID 142211139) has the molecular formula C22H24N2O2S and a molecular weight of 380.51 g/mol. Its IUPAC name is 2-[5-(hydroxy-methyl-naphthalen-1-yl-oxo-λ6-sulfanyl)-2-methyl-1H-indol-3-yl]ethanamine.

Molecular Properties

Compound Name2-[5-(hydroxy-methyl-naphthalen-1-yl-oxo-λ6-sulfanyl)-2-methyl-1H-indol-3-yl]ethanamine
PubChem CID142211139
Molecular FormulaC22H24N2O2S
Molecular Weight380.51 g/mol
Exact Mass380.16
IUPAC Name2-[5-(hydroxy-methyl-naphthalen-1-yl-oxo-λ6-sulfanyl)-2-methyl-1H-indol-3-yl]ethanamine
SMILESCc1[nH]c2ccc(S(C)(=O)(O)c3cccc4ccccc34)cc2c1CCN
InChIInChI=1S/C22H24N2O2S/c1-15-18(12-13-23)20-14-17(10-11-21(20)24-15)27(2,25,26)22-9-5-7-16-6-3-4-8-19(16)22/h3-11,14,24H,12-13,23H2,1-2H3,(H,25,26)
InChIKeyAIJPQGDPCKZBRZ-UHFFFAOYSA-N
XLogP4.47
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(hydroxy-methyl-naphthalen-1-yl-oxo-λ6-sulfanyl)-2-methyl-1H-indol-3-yl]ethanamine?
The IUPAC name of 2-[5-(hydroxy-methyl-naphthalen-1-yl-oxo-λ6-sulfanyl)-2-methyl-1H-indol-3-yl]ethanamine (CID 142211139) is 2-[5-(hydroxy-methyl-naphthalen-1-yl-oxo-λ6-sulfanyl)-2-methyl-1H-indol-3-yl]ethanamine.
What is the SMILES notation for 2-[5-(hydroxy-methyl-naphthalen-1-yl-oxo-λ6-sulfanyl)-2-methyl-1H-indol-3-yl]ethanamine?
The canonical SMILES for 2-[5-(hydroxy-methyl-naphthalen-1-yl-oxo-λ6-sulfanyl)-2-methyl-1H-indol-3-yl]ethanamine is Cc1[nH]c2ccc(S(C)(=O)(O)c3cccc4ccccc34)cc2c1CCN.
What is the InChIKey of 2-[5-(hydroxy-methyl-naphthalen-1-yl-oxo-λ6-sulfanyl)-2-methyl-1H-indol-3-yl]ethanamine?
The InChIKey is AIJPQGDPCKZBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2S/c1-15-18(12-13-23)20-14-17(10-11-21(20)24-15)27(2,25,26)22-9-5-7-16-6-3-4-8-19(16)22/h3-11,14,24H,12-13,23H2,1-2H3,(H,25,26).
What are the key properties of 2-[5-(hydroxy-methyl-naphthalen-1-yl-oxo-λ6-sulfanyl)-2-methyl-1H-indol-3-yl]ethanamine?
2-[5-(hydroxy-methyl-naphthalen-1-yl-oxo-λ6-sulfanyl)-2-methyl-1H-indol-3-yl]ethanamine has a molecular weight of 380.51 g/mol, XLogP of 4.47, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(hydroxy-methyl-naphthalen-1-yl-oxo-λ6-sulfanyl)-2-methyl-1H-indol-3-yl]ethanamine is sourced from PubChem (CID 142211139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).