1-[(2,3-dichlorophenyl)methyl]-4-methylsulfanylindol-6-amine

C16H14Cl2N2S — CID 107306379

IUPAC1-[(2,3-dichlorophenyl)methyl]-4-methylsulfanylindol-6-amine
SMILESCSc1cc(N)cc2c1ccn2Cc1cccc(Cl)c1Cl
InChIInChI=1S/C16H14Cl2N2S/c1-21-15-8-11(19)7-14-12(15)5-6-20(14)9-10-3-2-4-13(17)16(10)18/h2-8H,9,19H2,1H3
InChIKeyKQTFUQKRSZREQD-UHFFFAOYSA-N
MW337.28 g/mol
LogP5.30
Rot. Bonds3

About 1-[(2,3-dichlorophenyl)methyl]-4-methylsulfanylindol-6-amine

1-[(2,3-dichlorophenyl)methyl]-4-methylsulfanylindol-6-amine (PubChem CID 107306379) has the molecular formula C16H14Cl2N2S and a molecular weight of 337.28 g/mol. Its IUPAC name is 1-[(2,3-dichlorophenyl)methyl]-4-methylsulfanylindol-6-amine.

Molecular Properties

Compound Name1-[(2,3-dichlorophenyl)methyl]-4-methylsulfanylindol-6-amine
PubChem CID107306379
Molecular FormulaC16H14Cl2N2S
Molecular Weight337.28 g/mol
Exact Mass336.03
IUPAC Name1-[(2,3-dichlorophenyl)methyl]-4-methylsulfanylindol-6-amine
SMILESCSc1cc(N)cc2c1ccn2Cc1cccc(Cl)c1Cl
InChIInChI=1S/C16H14Cl2N2S/c1-21-15-8-11(19)7-14-12(15)5-6-20(14)9-10-3-2-4-13(17)16(10)18/h2-8H,9,19H2,1H3
InChIKeyKQTFUQKRSZREQD-UHFFFAOYSA-N
XLogP5.30
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.28
LogP ≤ 55.30
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-[(2,3-dichlorophenyl)methyl]-4-methylsulfanylindol-6-amine?
The IUPAC name of 1-[(2,3-dichlorophenyl)methyl]-4-methylsulfanylindol-6-amine (CID 107306379) is 1-[(2,3-dichlorophenyl)methyl]-4-methylsulfanylindol-6-amine.
What is the SMILES notation for 1-[(2,3-dichlorophenyl)methyl]-4-methylsulfanylindol-6-amine?
The canonical SMILES for 1-[(2,3-dichlorophenyl)methyl]-4-methylsulfanylindol-6-amine is CSc1cc(N)cc2c1ccn2Cc1cccc(Cl)c1Cl.
What is the InChIKey of 1-[(2,3-dichlorophenyl)methyl]-4-methylsulfanylindol-6-amine?
The InChIKey is KQTFUQKRSZREQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2S/c1-21-15-8-11(19)7-14-12(15)5-6-20(14)9-10-3-2-4-13(17)16(10)18/h2-8H,9,19H2,1H3.
What are the key properties of 1-[(2,3-dichlorophenyl)methyl]-4-methylsulfanylindol-6-amine?
1-[(2,3-dichlorophenyl)methyl]-4-methylsulfanylindol-6-amine has a molecular weight of 337.28 g/mol, XLogP of 5.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-dichlorophenyl)methyl]-4-methylsulfanylindol-6-amine is sourced from PubChem (CID 107306379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).