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

C19H20BrClN2S — CID 4669665

IUPAC4-[7-bromo-5-chloro-2-(2-methylsulfanylphenyl)-1H-indol-3-yl]butan-1-amine
SMILESCSc1ccccc1-c1[nH]c2c(Br)cc(Cl)cc2c1CCCCN
InChIInChI=1S/C19H20BrClN2S/c1-24-17-8-3-2-7-14(17)18-13(6-4-5-9-22)15-10-12(21)11-16(20)19(15)23-18/h2-3,7-8,10-11,23H,4-6,9,22H2,1H3
InChIKeyGCRHFRJQLRYMBZ-UHFFFAOYSA-N
MW423.81 g/mol
LogP6.25
Rot. Bonds6

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

4-[7-bromo-5-chloro-2-(2-methylsulfanylphenyl)-1H-indol-3-yl]butan-1-amine (PubChem CID 4669665) has the molecular formula C19H20BrClN2S and a molecular weight of 423.81 g/mol. Its IUPAC name is 4-[7-bromo-5-chloro-2-(2-methylsulfanylphenyl)-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[7-bromo-5-chloro-2-(2-methylsulfanylphenyl)-1H-indol-3-yl]butan-1-amine
PubChem CID4669665
Molecular FormulaC19H20BrClN2S
Molecular Weight423.81 g/mol
Exact Mass422.02
IUPAC Name4-[7-bromo-5-chloro-2-(2-methylsulfanylphenyl)-1H-indol-3-yl]butan-1-amine
SMILESCSc1ccccc1-c1[nH]c2c(Br)cc(Cl)cc2c1CCCCN
InChIInChI=1S/C19H20BrClN2S/c1-24-17-8-3-2-7-14(17)18-13(6-4-5-9-22)15-10-12(21)11-16(20)19(15)23-18/h2-3,7-8,10-11,23H,4-6,9,22H2,1H3
InChIKeyGCRHFRJQLRYMBZ-UHFFFAOYSA-N
XLogP6.25
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.81
LogP ≤ 56.25
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-bromo-5-chloro-2-(2,4-difluorophenyl)-1H-indol-3-yl]butan-1-amine
CID 5022960
4-[7-bromo-5-chloro-2-(4-phenylphenyl)-1H-indol-3-yl]butan-1-amine
CID 4546142
4-[7-bromo-2-(5-bromothiophen-2-yl)-5-chloro-1H-indol-3-yl]butan-1-amine
CID 4003137
4-[7-bromo-5-chloro-2-(3-methoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 3608432
4-[7-bromo-5-chloro-2-(5-chlorothiophen-2-yl)-1H-indol-3-yl]butan-1-amine
CID 3349595
4-[5-bromo-7-chloro-2-(2-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 5135611
4-[7-bromo-2-(4-butoxyphenyl)-5-chloro-1H-indol-3-yl]butan-1-amine
CID 3291202
4-[5-chloro-2-(2-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 3665448
4-[5-chloro-7-methyl-2-[2-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine
CID 3892985
4-[7-bromo-5-chloro-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine
CID 3356917
4-[5,7-dichloro-2-(2-methoxy-3-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 4222400
4-(5,7-dichloro-2-phenyl-1H-indol-3-yl)butan-1-amine
CID 3460456

Frequently Asked Questions

What is the IUPAC name of 4-[7-bromo-5-chloro-2-(2-methylsulfanylphenyl)-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[7-bromo-5-chloro-2-(2-methylsulfanylphenyl)-1H-indol-3-yl]butan-1-amine (CID 4669665) is 4-[7-bromo-5-chloro-2-(2-methylsulfanylphenyl)-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[7-bromo-5-chloro-2-(2-methylsulfanylphenyl)-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[7-bromo-5-chloro-2-(2-methylsulfanylphenyl)-1H-indol-3-yl]butan-1-amine is CSc1ccccc1-c1[nH]c2c(Br)cc(Cl)cc2c1CCCCN.
What is the InChIKey of 4-[7-bromo-5-chloro-2-(2-methylsulfanylphenyl)-1H-indol-3-yl]butan-1-amine?
The InChIKey is GCRHFRJQLRYMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrClN2S/c1-24-17-8-3-2-7-14(17)18-13(6-4-5-9-22)15-10-12(21)11-16(20)19(15)23-18/h2-3,7-8,10-11,23H,4-6,9,22H2,1H3.
What are the key properties of 4-[7-bromo-5-chloro-2-(2-methylsulfanylphenyl)-1H-indol-3-yl]butan-1-amine?
4-[7-bromo-5-chloro-2-(2-methylsulfanylphenyl)-1H-indol-3-yl]butan-1-amine has a molecular weight of 423.81 g/mol, XLogP of 6.25, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-bromo-5-chloro-2-(2-methylsulfanylphenyl)-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 4669665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).