4-[5-bromo-7-chloro-2-(2-methylphenyl)-1H-indol-3-yl]butan-1-amine

C19H20BrClN2 — CID 5135611

IUPAC4-[5-bromo-7-chloro-2-(2-methylphenyl)-1H-indol-3-yl]butan-1-amine
SMILESCc1ccccc1-c1[nH]c2c(Cl)cc(Br)cc2c1CCCCN
InChIInChI=1S/C19H20BrClN2/c1-12-6-2-3-7-14(12)18-15(8-4-5-9-22)16-10-13(20)11-17(21)19(16)23-18/h2-3,6-7,10-11,23H,4-5,8-9,22H2,1H3
InChIKeyFHZJPQNAUYFKBY-UHFFFAOYSA-N
MW391.74 g/mol
LogP5.84
Rot. Bonds5

About 4-[5-bromo-7-chloro-2-(2-methylphenyl)-1H-indol-3-yl]butan-1-amine

4-[5-bromo-7-chloro-2-(2-methylphenyl)-1H-indol-3-yl]butan-1-amine (PubChem CID 5135611) has the molecular formula C19H20BrClN2 and a molecular weight of 391.74 g/mol. Its IUPAC name is 4-[5-bromo-7-chloro-2-(2-methylphenyl)-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[5-bromo-7-chloro-2-(2-methylphenyl)-1H-indol-3-yl]butan-1-amine
PubChem CID5135611
Molecular FormulaC19H20BrClN2
Molecular Weight391.74 g/mol
Exact Mass390.05
IUPAC Name4-[5-bromo-7-chloro-2-(2-methylphenyl)-1H-indol-3-yl]butan-1-amine
SMILESCc1ccccc1-c1[nH]c2c(Cl)cc(Br)cc2c1CCCCN
InChIInChI=1S/C19H20BrClN2/c1-12-6-2-3-7-14(12)18-15(8-4-5-9-22)16-10-13(20)11-17(21)19(16)23-18/h2-3,6-7,10-11,23H,4-5,8-9,22H2,1H3
InChIKeyFHZJPQNAUYFKBY-UHFFFAOYSA-N
XLogP5.84
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.74
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[5-chloro-2-(2-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 3665448
4-[5,7-dichloro-2-(2-methoxy-3-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 4222400
4-[5-bromo-7-chloro-2-(2-methoxy-5-methylsulfanylphenyl)-1H-indol-3-yl]butan-1-amine
CID 5136064
4-(5,7-dichloro-2-phenyl-1H-indol-3-yl)butan-1-amine
CID 3460456
4-[7-bromo-5-chloro-2-(2-methylsulfanylphenyl)-1H-indol-3-yl]butan-1-amine
CID 4669665
4-[6-chloro-7-methyl-2-(2-phenylphenyl)-1H-indol-3-yl]butan-1-amine
CID 5214084
4-[5-tert-butyl-2-(2-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 4312932
4-[2-(5-bromo-2-chlorophenyl)-7-fluoro-1H-indol-3-yl]butan-1-amine
CID 3393614
4-[4-chloro-2-(2-methylphenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3988137
4-[5-chloro-7-methyl-2-[2-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine
CID 3892985
4-[2-(2,4-dichlorophenyl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine
CID 5196949
4-[4-chloro-2-(2-fluorophenyl)-7-methyl-1H-indol-3-yl]butan-1-amine
CID 4989795

Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-7-chloro-2-(2-methylphenyl)-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[5-bromo-7-chloro-2-(2-methylphenyl)-1H-indol-3-yl]butan-1-amine (CID 5135611) is 4-[5-bromo-7-chloro-2-(2-methylphenyl)-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[5-bromo-7-chloro-2-(2-methylphenyl)-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[5-bromo-7-chloro-2-(2-methylphenyl)-1H-indol-3-yl]butan-1-amine is Cc1ccccc1-c1[nH]c2c(Cl)cc(Br)cc2c1CCCCN.
What is the InChIKey of 4-[5-bromo-7-chloro-2-(2-methylphenyl)-1H-indol-3-yl]butan-1-amine?
The InChIKey is FHZJPQNAUYFKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrClN2/c1-12-6-2-3-7-14(12)18-15(8-4-5-9-22)16-10-13(20)11-17(21)19(16)23-18/h2-3,6-7,10-11,23H,4-5,8-9,22H2,1H3.
What are the key properties of 4-[5-bromo-7-chloro-2-(2-methylphenyl)-1H-indol-3-yl]butan-1-amine?
4-[5-bromo-7-chloro-2-(2-methylphenyl)-1H-indol-3-yl]butan-1-amine has a molecular weight of 391.74 g/mol, XLogP of 5.84, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-bromo-7-chloro-2-(2-methylphenyl)-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 5135611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).