4-[4,6-dichloro-2-(5-methylthiophen-2-yl)-1H-indol-3-yl]butan-1-amine

C17H18Cl2N2S — CID 4537294

IUPAC4-[4,6-dichloro-2-(5-methylthiophen-2-yl)-1H-indol-3-yl]butan-1-amine
SMILESCc1ccc(-c2[nH]c3cc(Cl)cc(Cl)c3c2CCCCN)s1
InChIInChI=1S/C17H18Cl2N2S/c1-10-5-6-15(22-10)17-12(4-2-3-7-20)16-13(19)8-11(18)9-14(16)21-17/h5-6,8-9,21H,2-4,7,20H2,1H3
InChIKeyBZGVJAYQZRYSLI-UHFFFAOYSA-N
MW353.32 g/mol
LogP5.79
Rot. Bonds5

About 4-[4,6-dichloro-2-(5-methylthiophen-2-yl)-1H-indol-3-yl]butan-1-amine

4-[4,6-dichloro-2-(5-methylthiophen-2-yl)-1H-indol-3-yl]butan-1-amine (PubChem CID 4537294) has the molecular formula C17H18Cl2N2S and a molecular weight of 353.32 g/mol. Its IUPAC name is 4-[4,6-dichloro-2-(5-methylthiophen-2-yl)-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[4,6-dichloro-2-(5-methylthiophen-2-yl)-1H-indol-3-yl]butan-1-amine
PubChem CID4537294
Molecular FormulaC17H18Cl2N2S
Molecular Weight353.32 g/mol
Exact Mass352.06
IUPAC Name4-[4,6-dichloro-2-(5-methylthiophen-2-yl)-1H-indol-3-yl]butan-1-amine
SMILESCc1ccc(-c2[nH]c3cc(Cl)cc(Cl)c3c2CCCCN)s1
InChIInChI=1S/C17H18Cl2N2S/c1-10-5-6-15(22-10)17-12(4-2-3-7-20)16-13(19)8-11(18)9-14(16)21-17/h5-6,8-9,21H,2-4,7,20H2,1H3
InChIKeyBZGVJAYQZRYSLI-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[4,6-dichloro-2-(4-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 3919387
4-[4,6-dichloro-2-(2,4-dimethylphenyl)-1H-indol-3-yl]butan-1-amine
CID 5183042
4-[4,6-dichloro-2-(2,5-dimethoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 4641134
4-[4,6-dichloro-2-(8-methoxy-2-methylquinolin-5-yl)-1H-indol-3-yl]butan-1-amine
CID 3449865
4-[2-(2,6-dichlorophenyl)-4,6-dimethyl-1H-indol-3-yl]butan-1-amine
CID 3449867
4-[7-bromo-2-(5-bromothiophen-2-yl)-5-chloro-1H-indol-3-yl]butan-1-amine
CID 4003137
4-[2-(5-bromothiophen-2-yl)-6-chloro-7-methyl-1H-indol-3-yl]butan-1-amine
CID 3936088
4-[7-bromo-5-chloro-2-(5-chlorothiophen-2-yl)-1H-indol-3-yl]butan-1-amine
CID 3349595
4-[5,7-dichloro-2-(4-methylthiophen-2-yl)-1H-indol-3-yl]butan-1-amine
CID 5217374
4-[7-bromo-2-(5-chlorothiophen-2-yl)-1H-indol-3-yl]butan-1-amine
CID 4543172
4-[2-(2,4-dichlorophenyl)-1H-benzo[g]indol-3-yl]butan-1-amine
CID 3936091
3-(4-aminobutyl)-2-(5-bromothiophen-2-yl)-7-chloro-1H-indole-4-carboxylic acid
CID 3579941

Frequently Asked Questions

What is the IUPAC name of 4-[4,6-dichloro-2-(5-methylthiophen-2-yl)-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[4,6-dichloro-2-(5-methylthiophen-2-yl)-1H-indol-3-yl]butan-1-amine (CID 4537294) is 4-[4,6-dichloro-2-(5-methylthiophen-2-yl)-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[4,6-dichloro-2-(5-methylthiophen-2-yl)-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[4,6-dichloro-2-(5-methylthiophen-2-yl)-1H-indol-3-yl]butan-1-amine is Cc1ccc(-c2[nH]c3cc(Cl)cc(Cl)c3c2CCCCN)s1.
What is the InChIKey of 4-[4,6-dichloro-2-(5-methylthiophen-2-yl)-1H-indol-3-yl]butan-1-amine?
The InChIKey is BZGVJAYQZRYSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N2S/c1-10-5-6-15(22-10)17-12(4-2-3-7-20)16-13(19)8-11(18)9-14(16)21-17/h5-6,8-9,21H,2-4,7,20H2,1H3.
What are the key properties of 4-[4,6-dichloro-2-(5-methylthiophen-2-yl)-1H-indol-3-yl]butan-1-amine?
4-[4,6-dichloro-2-(5-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-[4,6-dichloro-2-(5-methylthiophen-2-yl)-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 4537294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).