4-[2-(5-bromoquinolin-8-yl)-1H-benzo[g]indol-3-yl]butan-1-amine

C25H22BrN3 — CID 4012728

IUPAC4-[2-(5-bromoquinolin-8-yl)-1H-benzo[g]indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2ccc(Br)c3cccnc23)[nH]c2c1ccc1ccccc12
InChIInChI=1S/C25H22BrN3/c26-22-13-12-21(23-20(22)9-5-15-28-23)25-18(8-3-4-14-27)19-11-10-16-6-1-2-7-17(16)24(19)29-25/h1-2,5-7,9-13,15,29H,3-4,8,14,27H2
InChIKeyJOJNJDODUCSAKV-UHFFFAOYSA-N
MW444.38 g/mol
LogP6.58
Rot. Bonds5

About 4-[2-(5-bromoquinolin-8-yl)-1H-benzo[g]indol-3-yl]butan-1-amine

4-[2-(5-bromoquinolin-8-yl)-1H-benzo[g]indol-3-yl]butan-1-amine (PubChem CID 4012728) has the molecular formula C25H22BrN3 and a molecular weight of 444.38 g/mol. Its IUPAC name is 4-[2-(5-bromoquinolin-8-yl)-1H-benzo[g]indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[2-(5-bromoquinolin-8-yl)-1H-benzo[g]indol-3-yl]butan-1-amine
PubChem CID4012728
Molecular FormulaC25H22BrN3
Molecular Weight444.38 g/mol
Exact Mass443.10
IUPAC Name4-[2-(5-bromoquinolin-8-yl)-1H-benzo[g]indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2ccc(Br)c3cccnc23)[nH]c2c1ccc1ccccc12
InChIInChI=1S/C25H22BrN3/c26-22-13-12-21(23-20(22)9-5-15-28-23)25-18(8-3-4-14-27)19-11-10-16-6-1-2-7-17(16)24(19)29-25/h1-2,5-7,9-13,15,29H,3-4,8,14,27H2
InChIKeyJOJNJDODUCSAKV-UHFFFAOYSA-N
XLogP6.58
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.38
LogP ≤ 56.58
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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Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-bromoquinolin-8-yl)-1H-benzo[g]indol-3-yl]butan-1-amine?
The IUPAC name of 4-[2-(5-bromoquinolin-8-yl)-1H-benzo[g]indol-3-yl]butan-1-amine (CID 4012728) is 4-[2-(5-bromoquinolin-8-yl)-1H-benzo[g]indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[2-(5-bromoquinolin-8-yl)-1H-benzo[g]indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[2-(5-bromoquinolin-8-yl)-1H-benzo[g]indol-3-yl]butan-1-amine is NCCCCc1c(-c2ccc(Br)c3cccnc23)[nH]c2c1ccc1ccccc12.
What is the InChIKey of 4-[2-(5-bromoquinolin-8-yl)-1H-benzo[g]indol-3-yl]butan-1-amine?
The InChIKey is JOJNJDODUCSAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrN3/c26-22-13-12-21(23-20(22)9-5-15-28-23)25-18(8-3-4-14-27)19-11-10-16-6-1-2-7-17(16)24(19)29-25/h1-2,5-7,9-13,15,29H,3-4,8,14,27H2.
What are the key properties of 4-[2-(5-bromoquinolin-8-yl)-1H-benzo[g]indol-3-yl]butan-1-amine?
4-[2-(5-bromoquinolin-8-yl)-1H-benzo[g]indol-3-yl]butan-1-amine has a molecular weight of 444.38 g/mol, XLogP of 6.58, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-bromoquinolin-8-yl)-1H-benzo[g]indol-3-yl]butan-1-amine is sourced from PubChem (CID 4012728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).