2-[5-(3-methoxyphenyl)sulfanyl-2-methyl-1H-indol-3-yl]ethanamine

C18H20N2OS — CID 142211142

IUPAC2-[5-(3-methoxyphenyl)sulfanyl-2-methyl-1H-indol-3-yl]ethanamine
SMILESCOc1cccc(Sc2ccc3[nH]c(C)c(CCN)c3c2)c1
InChIInChI=1S/C18H20N2OS/c1-12-16(8-9-19)17-11-15(6-7-18(17)20-12)22-14-5-3-4-13(10-14)21-2/h3-7,10-11,20H,8-9,19H2,1-2H3
InChIKeyUOFBSZIXMCBINM-UHFFFAOYSA-N
MW312.44 g/mol
LogP4.14
Rot. Bonds5

About 2-[5-(3-methoxyphenyl)sulfanyl-2-methyl-1H-indol-3-yl]ethanamine

2-[5-(3-methoxyphenyl)sulfanyl-2-methyl-1H-indol-3-yl]ethanamine (PubChem CID 142211142) has the molecular formula C18H20N2OS and a molecular weight of 312.44 g/mol. Its IUPAC name is 2-[5-(3-methoxyphenyl)sulfanyl-2-methyl-1H-indol-3-yl]ethanamine.

Molecular Properties

Compound Name2-[5-(3-methoxyphenyl)sulfanyl-2-methyl-1H-indol-3-yl]ethanamine
PubChem CID142211142
Molecular FormulaC18H20N2OS
Molecular Weight312.44 g/mol
Exact Mass312.13
IUPAC Name2-[5-(3-methoxyphenyl)sulfanyl-2-methyl-1H-indol-3-yl]ethanamine
SMILESCOc1cccc(Sc2ccc3[nH]c(C)c(CCN)c3c2)c1
InChIInChI=1S/C18H20N2OS/c1-12-16(8-9-19)17-11-15(6-7-18(17)20-12)22-14-5-3-4-13(10-14)21-2/h3-7,10-11,20H,8-9,19H2,1-2H3
InChIKeyUOFBSZIXMCBINM-UHFFFAOYSA-N
XLogP4.14
TPSA51.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-methoxyphenyl)sulfanylphenyl]ethanamine
CID 55239501
2-(6-methoxy-2,5-dimethyl-1H-indol-3-yl)ethanamine
CID 105472777
bis(2-(2-methyl-1H-indol-3-yl)ethanamine);hydrochloride
CID 169440945
2-methoxy-4-(3-methoxyphenyl)sulfanyl-1-methylbenzene
CID 18738972
2-[5-[(2R)-butan-2-yl]-2-methyl-1H-indol-3-yl]ethanamine
CID 1381973
2-[5-(benzenesulfonyl)-2-methyl-1H-indol-3-yl]ethanamine;hydrochloride
CID 18522758
5-methoxy-2-methyl-3-prop-2-enyl-1H-indole
CID 156558108
2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-(3-methoxyphenyl)acetamide
CID 113212201
N-[(2-fluoro-5-methoxyphenyl)methyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanamine
CID 3988513
N-[3-(5-methoxy-2-methyl-1H-indol-3-yl)propyl]cyclopropanamine
CID 98032942
6-(3-methoxyphenyl)sulfanylquinazoline-2,4-diamine
CID 626823
4-amino-N-benzyl-N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]butanamide
CID 10293116

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-methoxyphenyl)sulfanyl-2-methyl-1H-indol-3-yl]ethanamine?
The IUPAC name of 2-[5-(3-methoxyphenyl)sulfanyl-2-methyl-1H-indol-3-yl]ethanamine (CID 142211142) is 2-[5-(3-methoxyphenyl)sulfanyl-2-methyl-1H-indol-3-yl]ethanamine.
What is the SMILES notation for 2-[5-(3-methoxyphenyl)sulfanyl-2-methyl-1H-indol-3-yl]ethanamine?
The canonical SMILES for 2-[5-(3-methoxyphenyl)sulfanyl-2-methyl-1H-indol-3-yl]ethanamine is COc1cccc(Sc2ccc3[nH]c(C)c(CCN)c3c2)c1.
What is the InChIKey of 2-[5-(3-methoxyphenyl)sulfanyl-2-methyl-1H-indol-3-yl]ethanamine?
The InChIKey is UOFBSZIXMCBINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2OS/c1-12-16(8-9-19)17-11-15(6-7-18(17)20-12)22-14-5-3-4-13(10-14)21-2/h3-7,10-11,20H,8-9,19H2,1-2H3.
What are the key properties of 2-[5-(3-methoxyphenyl)sulfanyl-2-methyl-1H-indol-3-yl]ethanamine?
2-[5-(3-methoxyphenyl)sulfanyl-2-methyl-1H-indol-3-yl]ethanamine has a molecular weight of 312.44 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-methoxyphenyl)sulfanyl-2-methyl-1H-indol-3-yl]ethanamine is sourced from PubChem (CID 142211142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).