2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-methylsulfanylindol-3-yl]ethanamine

C19H21ClN2S — CID 129314883

IUPAC2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-methylsulfanylindol-3-yl]ethanamine
SMILESCSc1ccc2c(c1)c(CCN)c(C)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C19H21ClN2S/c1-13-17(9-10-21)18-11-16(23-2)7-8-19(18)22(13)12-14-3-5-15(20)6-4-14/h3-8,11H,9-10,12,21H2,1-2H3
InChIKeyDQCREJUTJBDHEL-UHFFFAOYSA-N
MW344.91 g/mol
LogP4.87
Rot. Bonds5

About 2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-methylsulfanylindol-3-yl]ethanamine

2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-methylsulfanylindol-3-yl]ethanamine (PubChem CID 129314883) has the molecular formula C19H21ClN2S and a molecular weight of 344.91 g/mol. Its IUPAC name is 2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-methylsulfanylindol-3-yl]ethanamine.

Molecular Properties

Compound Name2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-methylsulfanylindol-3-yl]ethanamine
PubChem CID129314883
Molecular FormulaC19H21ClN2S
Molecular Weight344.91 g/mol
Exact Mass344.11
IUPAC Name2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-methylsulfanylindol-3-yl]ethanamine
SMILESCSc1ccc2c(c1)c(CCN)c(C)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C19H21ClN2S/c1-13-17(9-10-21)18-11-16(23-2)7-8-19(18)22(13)12-14-3-5-15(20)6-4-14/h3-8,11H,9-10,12,21H2,1-2H3
InChIKeyDQCREJUTJBDHEL-UHFFFAOYSA-N
XLogP4.87
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.91
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[1-[(4-chlorophenyl)methyl]-2-methyl-5-methylsulfanylindol-3-yl]ethanamine?
The IUPAC name of 2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-methylsulfanylindol-3-yl]ethanamine (CID 129314883) is 2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-methylsulfanylindol-3-yl]ethanamine.
What is the SMILES notation for 2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-methylsulfanylindol-3-yl]ethanamine?
The canonical SMILES for 2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-methylsulfanylindol-3-yl]ethanamine is CSc1ccc2c(c1)c(CCN)c(C)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-methylsulfanylindol-3-yl]ethanamine?
The InChIKey is DQCREJUTJBDHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2S/c1-13-17(9-10-21)18-11-16(23-2)7-8-19(18)22(13)12-14-3-5-15(20)6-4-14/h3-8,11H,9-10,12,21H2,1-2H3.
What are the key properties of 2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-methylsulfanylindol-3-yl]ethanamine?
2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-methylsulfanylindol-3-yl]ethanamine has a molecular weight of 344.91 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-methylsulfanylindol-3-yl]ethanamine is sourced from PubChem (CID 129314883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).