4-[2-(5-bromothiophen-2-yl)-6-chloro-7-methyl-1H-indol-3-yl]butan-1-amine

C17H18BrClN2S — CID 3936088

IUPAC4-[2-(5-bromothiophen-2-yl)-6-chloro-7-methyl-1H-indol-3-yl]butan-1-amine
SMILESCc1c(Cl)ccc2c(CCCCN)c(-c3ccc(Br)s3)[nH]c12
InChIInChI=1S/C17H18BrClN2S/c1-10-13(19)6-5-12-11(4-2-3-9-20)17(21-16(10)12)14-7-8-15(18)22-14/h5-8,21H,2-4,9,20H2,1H3
InChIKeyOXQGKLPFQXWGCG-UHFFFAOYSA-N
MW397.77 g/mol
LogP5.90
Rot. Bonds5

About 4-[2-(5-bromothiophen-2-yl)-6-chloro-7-methyl-1H-indol-3-yl]butan-1-amine

4-[2-(5-bromothiophen-2-yl)-6-chloro-7-methyl-1H-indol-3-yl]butan-1-amine (PubChem CID 3936088) has the molecular formula C17H18BrClN2S and a molecular weight of 397.77 g/mol. Its IUPAC name is 4-[2-(5-bromothiophen-2-yl)-6-chloro-7-methyl-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[2-(5-bromothiophen-2-yl)-6-chloro-7-methyl-1H-indol-3-yl]butan-1-amine
PubChem CID3936088
Molecular FormulaC17H18BrClN2S
Molecular Weight397.77 g/mol
Exact Mass396.01
IUPAC Name4-[2-(5-bromothiophen-2-yl)-6-chloro-7-methyl-1H-indol-3-yl]butan-1-amine
SMILESCc1c(Cl)ccc2c(CCCCN)c(-c3ccc(Br)s3)[nH]c12
InChIInChI=1S/C17H18BrClN2S/c1-10-13(19)6-5-12-11(4-2-3-9-20)17(21-16(10)12)14-7-8-15(18)22-14/h5-8,21H,2-4,9,20H2,1H3
InChIKeyOXQGKLPFQXWGCG-UHFFFAOYSA-N
XLogP5.90
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.77
LogP ≤ 55.90
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-[2-(5-bromothiophen-2-yl)-6-chloro-7-methyl-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[2-(5-bromothiophen-2-yl)-6-chloro-7-methyl-1H-indol-3-yl]butan-1-amine (CID 3936088) is 4-[2-(5-bromothiophen-2-yl)-6-chloro-7-methyl-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[2-(5-bromothiophen-2-yl)-6-chloro-7-methyl-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[2-(5-bromothiophen-2-yl)-6-chloro-7-methyl-1H-indol-3-yl]butan-1-amine is Cc1c(Cl)ccc2c(CCCCN)c(-c3ccc(Br)s3)[nH]c12.
What is the InChIKey of 4-[2-(5-bromothiophen-2-yl)-6-chloro-7-methyl-1H-indol-3-yl]butan-1-amine?
The InChIKey is OXQGKLPFQXWGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrClN2S/c1-10-13(19)6-5-12-11(4-2-3-9-20)17(21-16(10)12)14-7-8-15(18)22-14/h5-8,21H,2-4,9,20H2,1H3.
What are the key properties of 4-[2-(5-bromothiophen-2-yl)-6-chloro-7-methyl-1H-indol-3-yl]butan-1-amine?
4-[2-(5-bromothiophen-2-yl)-6-chloro-7-methyl-1H-indol-3-yl]butan-1-amine has a molecular weight of 397.77 g/mol, XLogP of 5.90, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-bromothiophen-2-yl)-6-chloro-7-methyl-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 3936088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).