4-[5,7-dichloro-2-(4-methylthiophen-2-yl)-1H-indol-3-yl]butan-1-amine

C17H18Cl2N2S — CID 5217374

IUPAC4-[5,7-dichloro-2-(4-methylthiophen-2-yl)-1H-indol-3-yl]butan-1-amine
SMILESCc1csc(-c2[nH]c3c(Cl)cc(Cl)cc3c2CCCCN)c1
InChIInChI=1S/C17H18Cl2N2S/c1-10-6-15(22-9-10)17-12(4-2-3-5-20)13-7-11(18)8-14(19)16(13)21-17/h6-9,21H,2-5,20H2,1H3
InChIKeyKJDPHHZXWAPVAA-UHFFFAOYSA-N
MW353.32 g/mol
LogP5.79
Rot. Bonds5

About 4-[5,7-dichloro-2-(4-methylthiophen-2-yl)-1H-indol-3-yl]butan-1-amine

4-[5,7-dichloro-2-(4-methylthiophen-2-yl)-1H-indol-3-yl]butan-1-amine (PubChem CID 5217374) has the molecular formula C17H18Cl2N2S and a molecular weight of 353.32 g/mol. Its IUPAC name is 4-[5,7-dichloro-2-(4-methylthiophen-2-yl)-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[5,7-dichloro-2-(4-methylthiophen-2-yl)-1H-indol-3-yl]butan-1-amine
PubChem CID5217374
Molecular FormulaC17H18Cl2N2S
Molecular Weight353.32 g/mol
Exact Mass352.06
IUPAC Name4-[5,7-dichloro-2-(4-methylthiophen-2-yl)-1H-indol-3-yl]butan-1-amine
SMILESCc1csc(-c2[nH]c3c(Cl)cc(Cl)cc3c2CCCCN)c1
InChIInChI=1S/C17H18Cl2N2S/c1-10-6-15(22-9-10)17-12(4-2-3-5-20)13-7-11(18)8-14(19)16(13)21-17/h6-9,21H,2-5,20H2,1H3
InChIKeyKJDPHHZXWAPVAA-UHFFFAOYSA-N
XLogP5.79
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.32
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5,7-dichloro-2-(4-methylthiophen-2-yl)-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[5,7-dichloro-2-(4-methylthiophen-2-yl)-1H-indol-3-yl]butan-1-amine (CID 5217374) is 4-[5,7-dichloro-2-(4-methylthiophen-2-yl)-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[5,7-dichloro-2-(4-methylthiophen-2-yl)-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[5,7-dichloro-2-(4-methylthiophen-2-yl)-1H-indol-3-yl]butan-1-amine is Cc1csc(-c2[nH]c3c(Cl)cc(Cl)cc3c2CCCCN)c1.
What is the InChIKey of 4-[5,7-dichloro-2-(4-methylthiophen-2-yl)-1H-indol-3-yl]butan-1-amine?
The InChIKey is KJDPHHZXWAPVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N2S/c1-10-6-15(22-9-10)17-12(4-2-3-5-20)13-7-11(18)8-14(19)16(13)21-17/h6-9,21H,2-5,20H2,1H3.
What are the key properties of 4-[5,7-dichloro-2-(4-methylthiophen-2-yl)-1H-indol-3-yl]butan-1-amine?
4-[5,7-dichloro-2-(4-methylthiophen-2-yl)-1H-indol-3-yl]butan-1-amine has a molecular weight of 353.32 g/mol, XLogP of 5.79, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5,7-dichloro-2-(4-methylthiophen-2-yl)-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 5217374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).