4-[2-(3-bromothiophen-2-yl)-5-fluoro-1H-indol-3-yl]butan-1-amine

C16H16BrFN2S — CID 4589874

IUPAC4-[2-(3-bromothiophen-2-yl)-5-fluoro-1H-indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2sccc2Br)[nH]c2ccc(F)cc12
InChIInChI=1S/C16H16BrFN2S/c17-13-6-8-21-16(13)15-11(3-1-2-7-19)12-9-10(18)4-5-14(12)20-15/h4-6,8-9,20H,1-3,7,19H2
InChIKeyCMTBSWMOKVPVQH-UHFFFAOYSA-N
MW367.29 g/mol
LogP5.08
Rot. Bonds5

About 4-[2-(3-bromothiophen-2-yl)-5-fluoro-1H-indol-3-yl]butan-1-amine

4-[2-(3-bromothiophen-2-yl)-5-fluoro-1H-indol-3-yl]butan-1-amine (PubChem CID 4589874) has the molecular formula C16H16BrFN2S and a molecular weight of 367.29 g/mol. Its IUPAC name is 4-[2-(3-bromothiophen-2-yl)-5-fluoro-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[2-(3-bromothiophen-2-yl)-5-fluoro-1H-indol-3-yl]butan-1-amine
PubChem CID4589874
Molecular FormulaC16H16BrFN2S
Molecular Weight367.29 g/mol
Exact Mass366.02
IUPAC Name4-[2-(3-bromothiophen-2-yl)-5-fluoro-1H-indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2sccc2Br)[nH]c2ccc(F)cc12
InChIInChI=1S/C16H16BrFN2S/c17-13-6-8-21-16(13)15-11(3-1-2-7-19)12-9-10(18)4-5-14(12)20-15/h4-6,8-9,20H,1-3,7,19H2
InChIKeyCMTBSWMOKVPVQH-UHFFFAOYSA-N
XLogP5.08
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.29
LogP ≤ 55.08
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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Related Compounds

4-[2-(3-bromothiophen-2-yl)-5-methyl-1H-indol-3-yl]butan-1-amine
CID 3264919
4-[2-(3-bromothiophen-2-yl)-1H-benzo[g]indol-3-yl]butan-1-amine
CID 3593841
4-[2-(5-bromo-3-pyridinyl)-5-fluoro-1H-indol-3-yl]butan-1-amine
CID 3359187
4-[2-(3-methylthiophen-2-yl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 4299973
4-[2-(3-bromothiophen-2-yl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3891467
4-[5,7-difluoro-2-(3-methylthiophen-2-yl)-1H-indol-3-yl]butan-1-amine
CID 4678903
4-[5-fluoro-2-(2-phenylphenyl)-1H-indol-3-yl]butan-1-amine
CID 4027468
4-[2-(2-chloro-4-fluorophenyl)-5-methyl-1H-indol-3-yl]butan-1-amine
CID 5013299
4-[2-thiophen-2-yl-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3472968
4-[2-(4-fluorophenyl)-1H-indol-3-yl]butan-1-amine
CID 3946658
3-(4-aminobutyl)-2-(2-chloro-4-fluorophenyl)-1H-indole-5-carbonitrile
CID 4039429
4-[2-(4-bromophenyl)-5-iodo-1H-indol-3-yl]butan-1-amine
CID 4021265

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-bromothiophen-2-yl)-5-fluoro-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[2-(3-bromothiophen-2-yl)-5-fluoro-1H-indol-3-yl]butan-1-amine (CID 4589874) is 4-[2-(3-bromothiophen-2-yl)-5-fluoro-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[2-(3-bromothiophen-2-yl)-5-fluoro-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[2-(3-bromothiophen-2-yl)-5-fluoro-1H-indol-3-yl]butan-1-amine is NCCCCc1c(-c2sccc2Br)[nH]c2ccc(F)cc12.
What is the InChIKey of 4-[2-(3-bromothiophen-2-yl)-5-fluoro-1H-indol-3-yl]butan-1-amine?
The InChIKey is CMTBSWMOKVPVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrFN2S/c17-13-6-8-21-16(13)15-11(3-1-2-7-19)12-9-10(18)4-5-14(12)20-15/h4-6,8-9,20H,1-3,7,19H2.
What are the key properties of 4-[2-(3-bromothiophen-2-yl)-5-fluoro-1H-indol-3-yl]butan-1-amine?
4-[2-(3-bromothiophen-2-yl)-5-fluoro-1H-indol-3-yl]butan-1-amine has a molecular weight of 367.29 g/mol, XLogP of 5.08, 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)-5-fluoro-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 4589874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).