4-[2-(3-bromothiophen-2-yl)-1H-benzo[g]indol-3-yl]butan-1-amine

C20H19BrN2S — CID 3593841

IUPAC4-[2-(3-bromothiophen-2-yl)-1H-benzo[g]indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2sccc2Br)[nH]c2c1ccc1ccccc12
InChIInChI=1S/C20H19BrN2S/c21-17-10-12-24-20(17)19-15(7-3-4-11-22)16-9-8-13-5-1-2-6-14(13)18(16)23-19/h1-2,5-6,8-10,12,23H,3-4,7,11,22H2
InChIKeyGQQVDJQBUHPLAS-UHFFFAOYSA-N
MW399.36 g/mol
LogP6.09
Rot. Bonds5

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

4-[2-(3-bromothiophen-2-yl)-1H-benzo[g]indol-3-yl]butan-1-amine (PubChem CID 3593841) has the molecular formula C20H19BrN2S and a molecular weight of 399.36 g/mol. Its IUPAC name is 4-[2-(3-bromothiophen-2-yl)-1H-benzo[g]indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[2-(3-bromothiophen-2-yl)-1H-benzo[g]indol-3-yl]butan-1-amine
PubChem CID3593841
Molecular FormulaC20H19BrN2S
Molecular Weight399.36 g/mol
Exact Mass398.05
IUPAC Name4-[2-(3-bromothiophen-2-yl)-1H-benzo[g]indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2sccc2Br)[nH]c2c1ccc1ccccc12
InChIInChI=1S/C20H19BrN2S/c21-17-10-12-24-20(17)19-15(7-3-4-11-22)16-9-8-13-5-1-2-6-14(13)18(16)23-19/h1-2,5-6,8-10,12,23H,3-4,7,11,22H2
InChIKeyGQQVDJQBUHPLAS-UHFFFAOYSA-N
XLogP6.09
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.36
LogP ≤ 56.09
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-(5-bromothiophen-2-yl)-1H-benzo[g]indol-3-yl]butan-1-amine
CID 4568458
4-[2-(3-bromothiophen-2-yl)-5-methyl-1H-indol-3-yl]butan-1-amine
CID 3264919
4-[2-(3-bromothiophen-2-yl)-5-fluoro-1H-indol-3-yl]butan-1-amine
CID 4589874
4-[2-(5-bromoquinolin-8-yl)-1H-benzo[g]indol-3-yl]butan-1-amine
CID 4012728
4-[2-(1,3-benzothiazol-2-yl)-1H-benzo[g]indol-3-yl]butan-1-amine
CID 5029093
4-[2-(2,4-dichlorophenyl)-1H-benzo[g]indol-3-yl]butan-1-amine
CID 3936091
4-[7-bromo-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine
CID 4993717
4-[2-(3-bromothiophen-2-yl)-4,6-bis(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3891467
4-[5,7-dimethyl-2-(3-methylthiophen-2-yl)-1H-indol-3-yl]butan-1-amine
CID 5140207
4-(7-fluoro-2-naphthalen-2-yl-1H-indol-3-yl)butan-1-amine
CID 3891466
4-[5,7-difluoro-2-(3-methylthiophen-2-yl)-1H-indol-3-yl]butan-1-amine
CID 4678903
4-[7-bromo-2-(5-chlorothiophen-2-yl)-1H-indol-3-yl]butan-1-amine
CID 4543172

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-bromothiophen-2-yl)-1H-benzo[g]indol-3-yl]butan-1-amine?
The IUPAC name of 4-[2-(3-bromothiophen-2-yl)-1H-benzo[g]indol-3-yl]butan-1-amine (CID 3593841) is 4-[2-(3-bromothiophen-2-yl)-1H-benzo[g]indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[2-(3-bromothiophen-2-yl)-1H-benzo[g]indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[2-(3-bromothiophen-2-yl)-1H-benzo[g]indol-3-yl]butan-1-amine is NCCCCc1c(-c2sccc2Br)[nH]c2c1ccc1ccccc12.
What is the InChIKey of 4-[2-(3-bromothiophen-2-yl)-1H-benzo[g]indol-3-yl]butan-1-amine?
The InChIKey is GQQVDJQBUHPLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2S/c21-17-10-12-24-20(17)19-15(7-3-4-11-22)16-9-8-13-5-1-2-6-14(13)18(16)23-19/h1-2,5-6,8-10,12,23H,3-4,7,11,22H2.
What are the key properties of 4-[2-(3-bromothiophen-2-yl)-1H-benzo[g]indol-3-yl]butan-1-amine?
4-[2-(3-bromothiophen-2-yl)-1H-benzo[g]indol-3-yl]butan-1-amine has a molecular weight of 399.36 g/mol, XLogP of 6.09, 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)-1H-benzo[g]indol-3-yl]butan-1-amine is sourced from PubChem (CID 3593841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).