4-[2-(3-bromothiophen-2-yl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine

C18H15BrF6N2S — CID 3891467

IUPAC4-[2-(3-bromothiophen-2-yl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2sccc2Br)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12
InChIInChI=1S/C18H15BrF6N2S/c19-12-4-6-28-16(12)15-10(3-1-2-5-26)14-11(18(23,24)25)7-9(17(20,21)22)8-13(14)27-15/h4,6-8,27H,1-3,5,26H2
InChIKeyNSVMFJCZFBMARX-UHFFFAOYSA-N
MW485.29 g/mol
LogP6.98
Rot. Bonds5

About 4-[2-(3-bromothiophen-2-yl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine

4-[2-(3-bromothiophen-2-yl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine (PubChem CID 3891467) has the molecular formula C18H15BrF6N2S and a molecular weight of 485.29 g/mol. Its IUPAC name is 4-[2-(3-bromothiophen-2-yl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[2-(3-bromothiophen-2-yl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
PubChem CID3891467
Molecular FormulaC18H15BrF6N2S
Molecular Weight485.29 g/mol
Exact Mass484.00
IUPAC Name4-[2-(3-bromothiophen-2-yl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2sccc2Br)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12
InChIInChI=1S/C18H15BrF6N2S/c19-12-4-6-28-16(12)15-10(3-1-2-5-26)14-11(18(23,24)25)7-9(17(20,21)22)8-13(14)27-15/h4,6-8,27H,1-3,5,26H2
InChIKeyNSVMFJCZFBMARX-UHFFFAOYSA-N
XLogP6.98
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.29
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[2-(3-bromothiophen-2-yl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine with MolForge

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Related Compounds

4-[2-(5-bromo-3-pyridinyl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 4011886
4-[2-(2,3-dichlorophenyl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 4647984
4-[2-(3-bromothiophen-2-yl)-5-fluoro-1H-indol-3-yl]butan-1-amine
CID 4589874
4-[2-(3-bromothiophen-2-yl)-5-methyl-1H-indol-3-yl]butan-1-amine
CID 3264919
4-[2-(3,4-diethoxyphenyl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 4315259
4-[2-(3-phenoxyphenyl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 4310336
4-[2-(3-methylthiophen-2-yl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 4299973
4-[2-(3-bromothiophen-2-yl)-1H-benzo[g]indol-3-yl]butan-1-amine
CID 3593841
4-[2-(8-ethoxyquinolin-5-yl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3899976
4-[2-thiophen-2-yl-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3472968
4-[2-(5-bromothiophen-2-yl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3477532
4-[5,7-difluoro-2-(3-methylthiophen-2-yl)-1H-indol-3-yl]butan-1-amine
CID 4678903

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-bromothiophen-2-yl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[2-(3-bromothiophen-2-yl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine (CID 3891467) is 4-[2-(3-bromothiophen-2-yl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[2-(3-bromothiophen-2-yl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[2-(3-bromothiophen-2-yl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine is NCCCCc1c(-c2sccc2Br)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12.
What is the InChIKey of 4-[2-(3-bromothiophen-2-yl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine?
The InChIKey is NSVMFJCZFBMARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrF6N2S/c19-12-4-6-28-16(12)15-10(3-1-2-5-26)14-11(18(23,24)25)7-9(17(20,21)22)8-13(14)27-15/h4,6-8,27H,1-3,5,26H2.
What are the key properties of 4-[2-(3-bromothiophen-2-yl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine?
4-[2-(3-bromothiophen-2-yl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine has a molecular weight of 485.29 g/mol, XLogP of 6.98, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-bromothiophen-2-yl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 3891467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).