4-[2-(1-benzothiophen-3-yl)-7-fluoro-1H-indol-3-yl]butan-1-amine

C20H19FN2S — CID 4537398

IUPAC4-[2-(1-benzothiophen-3-yl)-7-fluoro-1H-indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2csc3ccccc23)[nH]c2c(F)cccc12
InChIInChI=1S/C20H19FN2S/c21-17-9-5-8-15-14(7-3-4-11-22)19(23-20(15)17)16-12-24-18-10-2-1-6-13(16)18/h1-2,5-6,8-10,12,23H,3-4,7,11,22H2
InChIKeyNKYXCDKJZHFNJZ-UHFFFAOYSA-N
MW338.45 g/mol
LogP5.47
Rot. Bonds5

About 4-[2-(1-benzothiophen-3-yl)-7-fluoro-1H-indol-3-yl]butan-1-amine

4-[2-(1-benzothiophen-3-yl)-7-fluoro-1H-indol-3-yl]butan-1-amine (PubChem CID 4537398) has the molecular formula C20H19FN2S and a molecular weight of 338.45 g/mol. Its IUPAC name is 4-[2-(1-benzothiophen-3-yl)-7-fluoro-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[2-(1-benzothiophen-3-yl)-7-fluoro-1H-indol-3-yl]butan-1-amine
PubChem CID4537398
Molecular FormulaC20H19FN2S
Molecular Weight338.45 g/mol
Exact Mass338.13
IUPAC Name4-[2-(1-benzothiophen-3-yl)-7-fluoro-1H-indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2csc3ccccc23)[nH]c2c(F)cccc12
InChIInChI=1S/C20H19FN2S/c21-17-9-5-8-15-14(7-3-4-11-22)19(23-20(15)17)16-12-24-18-10-2-1-6-13(16)18/h1-2,5-6,8-10,12,23H,3-4,7,11,22H2
InChIKeyNKYXCDKJZHFNJZ-UHFFFAOYSA-N
XLogP5.47
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.45
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[7-fluoro-2-(2-phenylphenyl)-1H-indol-3-yl]butan-1-amine
CID 3911726
4-[2-(1-benzothiophen-3-yl)-4-chloro-7-methyl-1H-indol-3-yl]butan-1-amine
CID 3353814
4-[2-(2-chloro-4-fluorophenyl)-7-fluoro-1H-indol-3-yl]butan-1-amine
CID 4532381
4-(7-fluoro-2-naphthalen-2-yl-1H-indol-3-yl)butan-1-amine
CID 3891466
4-[2-(5-bromo-2-chlorophenyl)-7-fluoro-1H-indol-3-yl]butan-1-amine
CID 3393614
4-[2-(1,3-benzodioxol-5-yl)-7-fluoro-1H-indol-3-yl]butan-1-amine
CID 3270834
4-[7-fluoro-2-(5-methyl-2-pyridinyl)-1H-indol-3-yl]butan-1-amine
CID 3397207
4-[7-fluoro-2-(6-methoxy-2-pyridinyl)-1H-indol-3-yl]butan-1-amine
CID 4008862
4-[7-chloro-2-(2,4-difluorophenyl)-1H-indol-3-yl]butan-1-amine
CID 3622916
4-[2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]butan-1-amine
CID 4546289
4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-7-fluoro-1H-indol-3-yl]butan-1-amine
CID 3569575
4-[2-(1-benzothiophen-2-yl)-7-methyl-1H-indol-3-yl]butan-1-amine
CID 3879590

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-benzothiophen-3-yl)-7-fluoro-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[2-(1-benzothiophen-3-yl)-7-fluoro-1H-indol-3-yl]butan-1-amine (CID 4537398) is 4-[2-(1-benzothiophen-3-yl)-7-fluoro-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[2-(1-benzothiophen-3-yl)-7-fluoro-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[2-(1-benzothiophen-3-yl)-7-fluoro-1H-indol-3-yl]butan-1-amine is NCCCCc1c(-c2csc3ccccc23)[nH]c2c(F)cccc12.
What is the InChIKey of 4-[2-(1-benzothiophen-3-yl)-7-fluoro-1H-indol-3-yl]butan-1-amine?
The InChIKey is NKYXCDKJZHFNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2S/c21-17-9-5-8-15-14(7-3-4-11-22)19(23-20(15)17)16-12-24-18-10-2-1-6-13(16)18/h1-2,5-6,8-10,12,23H,3-4,7,11,22H2.
What are the key properties of 4-[2-(1-benzothiophen-3-yl)-7-fluoro-1H-indol-3-yl]butan-1-amine?
4-[2-(1-benzothiophen-3-yl)-7-fluoro-1H-indol-3-yl]butan-1-amine has a molecular weight of 338.45 g/mol, XLogP of 5.47, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-benzothiophen-3-yl)-7-fluoro-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 4537398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).