1-[(E)-3-chloro-2-methylprop-2-enyl]-4-methylsulfanylindol-6-amine

C13H15ClN2S — CID 106438399

IUPAC1-[(E)-3-chloro-2-methylprop-2-enyl]-4-methylsulfanylindol-6-amine
SMILESCSc1cc(N)cc2c1ccn2C/C(C)=C/Cl
InChIInChI=1S/C13H15ClN2S/c1-9(7-14)8-16-4-3-11-12(16)5-10(15)6-13(11)17-2/h3-7H,8,15H2,1-2H3/b9-7+
InChIKeyKUCCGOGYTIXQEJ-VQHVLOKHSA-N
MW266.80 g/mol
LogP4.09
Rot. Bonds3

About 1-[(E)-3-chloro-2-methylprop-2-enyl]-4-methylsulfanylindol-6-amine

1-[(E)-3-chloro-2-methylprop-2-enyl]-4-methylsulfanylindol-6-amine (PubChem CID 106438399) has the molecular formula C13H15ClN2S and a molecular weight of 266.80 g/mol. Its IUPAC name is 1-[(E)-3-chloro-2-methylprop-2-enyl]-4-methylsulfanylindol-6-amine.

Molecular Properties

Compound Name1-[(E)-3-chloro-2-methylprop-2-enyl]-4-methylsulfanylindol-6-amine
PubChem CID106438399
Molecular FormulaC13H15ClN2S
Molecular Weight266.80 g/mol
Exact Mass266.06
IUPAC Name1-[(E)-3-chloro-2-methylprop-2-enyl]-4-methylsulfanylindol-6-amine
SMILESCSc1cc(N)cc2c1ccn2C/C(C)=C/Cl
InChIInChI=1S/C13H15ClN2S/c1-9(7-14)8-16-4-3-11-12(16)5-10(15)6-13(11)17-2/h3-7H,8,15H2,1-2H3/b9-7+
InChIKeyKUCCGOGYTIXQEJ-VQHVLOKHSA-N
XLogP4.09
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.80
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-chloro-2-methylprop-2-enyl]-4-methylsulfanylindol-6-amine?
The IUPAC name of 1-[(E)-3-chloro-2-methylprop-2-enyl]-4-methylsulfanylindol-6-amine (CID 106438399) is 1-[(E)-3-chloro-2-methylprop-2-enyl]-4-methylsulfanylindol-6-amine.
What is the SMILES notation for 1-[(E)-3-chloro-2-methylprop-2-enyl]-4-methylsulfanylindol-6-amine?
The canonical SMILES for 1-[(E)-3-chloro-2-methylprop-2-enyl]-4-methylsulfanylindol-6-amine is CSc1cc(N)cc2c1ccn2C/C(C)=C/Cl.
What is the InChIKey of 1-[(E)-3-chloro-2-methylprop-2-enyl]-4-methylsulfanylindol-6-amine?
The InChIKey is KUCCGOGYTIXQEJ-VQHVLOKHSA-N. The full InChI is InChI=1S/C13H15ClN2S/c1-9(7-14)8-16-4-3-11-12(16)5-10(15)6-13(11)17-2/h3-7H,8,15H2,1-2H3/b9-7+.
What are the key properties of 1-[(E)-3-chloro-2-methylprop-2-enyl]-4-methylsulfanylindol-6-amine?
1-[(E)-3-chloro-2-methylprop-2-enyl]-4-methylsulfanylindol-6-amine has a molecular weight of 266.80 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-chloro-2-methylprop-2-enyl]-4-methylsulfanylindol-6-amine is sourced from PubChem (CID 106438399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).