4-[7-bromo-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine

C15H16BrN3S — CID 4993717

IUPAC4-[7-bromo-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2nccs2)[nH]c2c(Br)cccc12
InChIInChI=1S/C15H16BrN3S/c16-12-6-3-5-10-11(4-1-2-7-17)14(19-13(10)12)15-18-8-9-20-15/h3,5-6,8-9,19H,1-2,4,7,17H2
InChIKeyRBQGITRGRRYNBC-UHFFFAOYSA-N
MW350.29 g/mol
LogP4.34
Rot. Bonds5

About 4-[7-bromo-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine

4-[7-bromo-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine (PubChem CID 4993717) has the molecular formula C15H16BrN3S and a molecular weight of 350.29 g/mol. Its IUPAC name is 4-[7-bromo-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[7-bromo-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine
PubChem CID4993717
Molecular FormulaC15H16BrN3S
Molecular Weight350.29 g/mol
Exact Mass349.02
IUPAC Name4-[7-bromo-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2nccs2)[nH]c2c(Br)cccc12
InChIInChI=1S/C15H16BrN3S/c16-12-6-3-5-10-11(4-1-2-7-17)14(19-13(10)12)15-18-8-9-20-15/h3,5-6,8-9,19H,1-2,4,7,17H2
InChIKeyRBQGITRGRRYNBC-UHFFFAOYSA-N
XLogP4.34
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.29
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Related Compounds

4-[7-bromo-5-chloro-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine
CID 3356917
4-[4,7-dimethyl-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine
CID 3930669
4-[7-bromo-2-(5-chlorothiophen-2-yl)-1H-indol-3-yl]butan-1-amine
CID 4543172
4-[5-phenoxy-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine
CID 5253116
4-[7-bromo-2-(2,4,6-trimethylphenyl)-1H-indol-3-yl]butan-1-amine
CID 3383373
4-[5-butyl-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine
CID 5145781
4-[7-bromo-2-(4-ethylphenyl)-1H-indol-3-yl]butan-1-amine
CID 5138431
4-[2-(3-bromothiophen-2-yl)-1H-benzo[g]indol-3-yl]butan-1-amine
CID 3593841
4-[7-bromo-2-(2,5-dimethoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 3259628
4-[2-(5-bromoquinolin-8-yl)-1H-benzo[g]indol-3-yl]butan-1-amine
CID 4012728
4-[2-(5-bromothiophen-2-yl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3477532
4-[2-(3-bromothiophen-2-yl)-5-methyl-1H-indol-3-yl]butan-1-amine
CID 3264919

Frequently Asked Questions

What is the IUPAC name of 4-[7-bromo-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[7-bromo-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine (CID 4993717) is 4-[7-bromo-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[7-bromo-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[7-bromo-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine is NCCCCc1c(-c2nccs2)[nH]c2c(Br)cccc12.
What is the InChIKey of 4-[7-bromo-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine?
The InChIKey is RBQGITRGRRYNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3S/c16-12-6-3-5-10-11(4-1-2-7-17)14(19-13(10)12)15-18-8-9-20-15/h3,5-6,8-9,19H,1-2,4,7,17H2.
What are the key properties of 4-[7-bromo-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine?
4-[7-bromo-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine has a molecular weight of 350.29 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-bromo-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 4993717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).