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

C20H19BrN2S — CID 4568458

IUPAC4-[2-(5-bromothiophen-2-yl)-1H-benzo[g]indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2ccc(Br)s2)[nH]c2c1ccc1ccccc12
InChIInChI=1S/C20H19BrN2S/c21-18-11-10-17(24-18)20-15(7-3-4-12-22)16-9-8-13-5-1-2-6-14(13)19(16)23-20/h1-2,5-6,8-11,23H,3-4,7,12,22H2
InChIKeyOHZOTJDRDJZTLU-UHFFFAOYSA-N
MW399.36 g/mol
LogP6.09
Rot. Bonds5

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

4-[2-(5-bromothiophen-2-yl)-1H-benzo[g]indol-3-yl]butan-1-amine (PubChem CID 4568458) has the molecular formula C20H19BrN2S and a molecular weight of 399.36 g/mol. Its IUPAC name is 4-[2-(5-bromothiophen-2-yl)-1H-benzo[g]indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[2-(5-bromothiophen-2-yl)-1H-benzo[g]indol-3-yl]butan-1-amine
PubChem CID4568458
Molecular FormulaC20H19BrN2S
Molecular Weight399.36 g/mol
Exact Mass398.05
IUPAC Name4-[2-(5-bromothiophen-2-yl)-1H-benzo[g]indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2ccc(Br)s2)[nH]c2c1ccc1ccccc12
InChIInChI=1S/C20H19BrN2S/c21-18-11-10-17(24-18)20-15(7-3-4-12-22)16-9-8-13-5-1-2-6-14(13)19(16)23-20/h1-2,5-6,8-11,23H,3-4,7,12,22H2
InChIKeyOHZOTJDRDJZTLU-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)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3477532
4-[2-(5-bromothiophen-2-yl)-6-chloro-7-methyl-1H-indol-3-yl]butan-1-amine
CID 3936088
4-[2-(3-bromothiophen-2-yl)-1H-benzo[g]indol-3-yl]butan-1-amine
CID 3593841
4-[2-(5-bromothiophen-2-yl)-7-butan-2-yl-1H-indol-3-yl]butan-1-amine
CID 4997507
4-[7-bromo-2-(5-bromothiophen-2-yl)-5-chloro-1H-indol-3-yl]butan-1-amine
CID 4003137
4-[2-(1,3-benzothiazol-2-yl)-1H-benzo[g]indol-3-yl]butan-1-amine
CID 5029093
4-[7-bromo-2-(5-chlorothiophen-2-yl)-1H-indol-3-yl]butan-1-amine
CID 4543172
4-[2-(2,4-dichlorophenyl)-1H-benzo[g]indol-3-yl]butan-1-amine
CID 3936091
4-[2-(5-bromoquinolin-8-yl)-1H-benzo[g]indol-3-yl]butan-1-amine
CID 4012728
4-[2-(1-benzothiophen-2-yl)-7-methyl-1H-indol-3-yl]butan-1-amine
CID 3879590
4-[2-(5-bromothiophen-2-yl)-5-phenylmethoxy-1H-indol-3-yl]butan-1-amine
CID 5131275
4-[2-(1-benzothiophen-2-yl)-7-propan-2-yl-1H-indol-3-yl]butan-1-amine
CID 4034894

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-bromothiophen-2-yl)-1H-benzo[g]indol-3-yl]butan-1-amine?
The IUPAC name of 4-[2-(5-bromothiophen-2-yl)-1H-benzo[g]indol-3-yl]butan-1-amine (CID 4568458) is 4-[2-(5-bromothiophen-2-yl)-1H-benzo[g]indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[2-(5-bromothiophen-2-yl)-1H-benzo[g]indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[2-(5-bromothiophen-2-yl)-1H-benzo[g]indol-3-yl]butan-1-amine is NCCCCc1c(-c2ccc(Br)s2)[nH]c2c1ccc1ccccc12.
What is the InChIKey of 4-[2-(5-bromothiophen-2-yl)-1H-benzo[g]indol-3-yl]butan-1-amine?
The InChIKey is OHZOTJDRDJZTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2S/c21-18-11-10-17(24-18)20-15(7-3-4-12-22)16-9-8-13-5-1-2-6-14(13)19(16)23-20/h1-2,5-6,8-11,23H,3-4,7,12,22H2.
What are the key properties of 4-[2-(5-bromothiophen-2-yl)-1H-benzo[g]indol-3-yl]butan-1-amine?
4-[2-(5-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-(5-bromothiophen-2-yl)-1H-benzo[g]indol-3-yl]butan-1-amine is sourced from PubChem (CID 4568458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).