4-[7-bromo-5-chloro-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine

C15H15BrClN3S — CID 3356917

IUPAC4-[7-bromo-5-chloro-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2nccs2)[nH]c2c(Br)cc(Cl)cc12
InChIInChI=1S/C15H15BrClN3S/c16-12-8-9(17)7-11-10(3-1-2-4-18)14(20-13(11)12)15-19-5-6-21-15/h5-8,20H,1-4,18H2
InChIKeyPKXSOSFNUNKEFC-UHFFFAOYSA-N
MW384.73 g/mol
LogP4.99
Rot. Bonds5

About 4-[7-bromo-5-chloro-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine

4-[7-bromo-5-chloro-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine (PubChem CID 3356917) has the molecular formula C15H15BrClN3S and a molecular weight of 384.73 g/mol. Its IUPAC name is 4-[7-bromo-5-chloro-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[7-bromo-5-chloro-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine
PubChem CID3356917
Molecular FormulaC15H15BrClN3S
Molecular Weight384.73 g/mol
Exact Mass382.99
IUPAC Name4-[7-bromo-5-chloro-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2nccs2)[nH]c2c(Br)cc(Cl)cc12
InChIInChI=1S/C15H15BrClN3S/c16-12-8-9(17)7-11-10(3-1-2-4-18)14(20-13(11)12)15-19-5-6-21-15/h5-8,20H,1-4,18H2
InChIKeyPKXSOSFNUNKEFC-UHFFFAOYSA-N
XLogP4.99
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.73
LogP ≤ 54.99
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-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine
CID 4993717
4-[7-bromo-2-(5-bromothiophen-2-yl)-5-chloro-1H-indol-3-yl]butan-1-amine
CID 4003137
4-[7-bromo-5-chloro-2-(5-chlorothiophen-2-yl)-1H-indol-3-yl]butan-1-amine
CID 3349595
4-[7-bromo-5-chloro-2-(4-phenylphenyl)-1H-indol-3-yl]butan-1-amine
CID 4546142
4-[7-bromo-5-chloro-2-(2,4-difluorophenyl)-1H-indol-3-yl]butan-1-amine
CID 5022960
4-[4,7-dimethyl-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine
CID 3930669
4-[7-bromo-2-(4-butoxyphenyl)-5-chloro-1H-indol-3-yl]butan-1-amine
CID 3291202
4-[7-bromo-5-chloro-2-(2-methylsulfanylphenyl)-1H-indol-3-yl]butan-1-amine
CID 4669665
4-[5-butyl-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine
CID 5145781
4-[7-bromo-5-chloro-2-(3-methoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 3608432
4-[5-phenoxy-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine
CID 5253116
2-(7-bromo-5-chloro-2-methyl-1H-indol-3-yl)ethanamine
CID 3436060

Frequently Asked Questions

What is the IUPAC name of 4-[7-bromo-5-chloro-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[7-bromo-5-chloro-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine (CID 3356917) is 4-[7-bromo-5-chloro-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[7-bromo-5-chloro-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[7-bromo-5-chloro-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine is NCCCCc1c(-c2nccs2)[nH]c2c(Br)cc(Cl)cc12.
What is the InChIKey of 4-[7-bromo-5-chloro-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine?
The InChIKey is PKXSOSFNUNKEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrClN3S/c16-12-8-9(17)7-11-10(3-1-2-4-18)14(20-13(11)12)15-19-5-6-21-15/h5-8,20H,1-4,18H2.
What are the key properties of 4-[7-bromo-5-chloro-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine?
4-[7-bromo-5-chloro-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine has a molecular weight of 384.73 g/mol, XLogP of 4.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-bromo-5-chloro-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 3356917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).