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

C20H22BrClN2OS — CID 5136064

IUPAC4-[5-bromo-7-chloro-2-(2-methoxy-5-methylsulfanylphenyl)-1H-indol-3-yl]butan-1-amine
SMILESCOc1ccc(SC)cc1-c1[nH]c2c(Cl)cc(Br)cc2c1CCCCN
InChIInChI=1S/C20H22BrClN2OS/c1-25-18-7-6-13(26-2)11-16(18)19-14(5-3-4-8-23)15-9-12(21)10-17(22)20(15)24-19/h6-7,9-11,24H,3-5,8,23H2,1-2H3
InChIKeyODZRRGNGDLNBRW-UHFFFAOYSA-N
MW453.83 g/mol
LogP6.26
Rot. Bonds7

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

4-[5-bromo-7-chloro-2-(2-methoxy-5-methylsulfanylphenyl)-1H-indol-3-yl]butan-1-amine (PubChem CID 5136064) has the molecular formula C20H22BrClN2OS and a molecular weight of 453.83 g/mol. Its IUPAC name is 4-[5-bromo-7-chloro-2-(2-methoxy-5-methylsulfanylphenyl)-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[5-bromo-7-chloro-2-(2-methoxy-5-methylsulfanylphenyl)-1H-indol-3-yl]butan-1-amine
PubChem CID5136064
Molecular FormulaC20H22BrClN2OS
Molecular Weight453.83 g/mol
Exact Mass452.03
IUPAC Name4-[5-bromo-7-chloro-2-(2-methoxy-5-methylsulfanylphenyl)-1H-indol-3-yl]butan-1-amine
SMILESCOc1ccc(SC)cc1-c1[nH]c2c(Cl)cc(Br)cc2c1CCCCN
InChIInChI=1S/C20H22BrClN2OS/c1-25-18-7-6-13(26-2)11-16(18)19-14(5-3-4-8-23)15-9-12(21)10-17(22)20(15)24-19/h6-7,9-11,24H,3-5,8,23H2,1-2H3
InChIKeyODZRRGNGDLNBRW-UHFFFAOYSA-N
XLogP6.26
TPSA51.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.83
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[6-chloro-2-(2-methoxy-5-methylsulfanylphenyl)-7-methyl-1H-indol-3-yl]butan-1-amine
CID 4233661
4-[5-bromo-7-chloro-2-(2-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 5135611
4-[2-(5-bromo-2-methoxyphenyl)-5-chloro-7-methyl-1H-indol-3-yl]butan-1-amine
CID 3561539
4-[5-ethyl-2-(2-methoxy-5-methylsulfanylphenyl)-1H-indol-3-yl]butan-1-amine
CID 3901641
4-[2-(5-bromo-2-methoxyphenyl)-5,7-difluoro-1H-indol-3-yl]butan-1-amine
CID 3667584
4-[2-(2-methoxy-5-methylsulfanylphenyl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 4649647
4-[2-(5-chloro-2-methoxyphenyl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine
CID 5217496
4-[7-bromo-2-(2,5-dimethoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 3259628
4-[7-chloro-2-(3-methoxynaphthalen-2-yl)-1H-indol-3-yl]butan-1-amine
CID 5037572
4-[5,7-dichloro-2-(2-methoxy-3-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 4222400
4-[5-tert-butyl-2-(5-chloro-2-methoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 5243590
4-[4,6-dichloro-2-(2,5-dimethoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 4641134

Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-7-chloro-2-(2-methoxy-5-methylsulfanylphenyl)-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[5-bromo-7-chloro-2-(2-methoxy-5-methylsulfanylphenyl)-1H-indol-3-yl]butan-1-amine (CID 5136064) is 4-[5-bromo-7-chloro-2-(2-methoxy-5-methylsulfanylphenyl)-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[5-bromo-7-chloro-2-(2-methoxy-5-methylsulfanylphenyl)-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[5-bromo-7-chloro-2-(2-methoxy-5-methylsulfanylphenyl)-1H-indol-3-yl]butan-1-amine is COc1ccc(SC)cc1-c1[nH]c2c(Cl)cc(Br)cc2c1CCCCN.
What is the InChIKey of 4-[5-bromo-7-chloro-2-(2-methoxy-5-methylsulfanylphenyl)-1H-indol-3-yl]butan-1-amine?
The InChIKey is ODZRRGNGDLNBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrClN2OS/c1-25-18-7-6-13(26-2)11-16(18)19-14(5-3-4-8-23)15-9-12(21)10-17(22)20(15)24-19/h6-7,9-11,24H,3-5,8,23H2,1-2H3.
What are the key properties of 4-[5-bromo-7-chloro-2-(2-methoxy-5-methylsulfanylphenyl)-1H-indol-3-yl]butan-1-amine?
4-[5-bromo-7-chloro-2-(2-methoxy-5-methylsulfanylphenyl)-1H-indol-3-yl]butan-1-amine has a molecular weight of 453.83 g/mol, XLogP of 6.26, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-bromo-7-chloro-2-(2-methoxy-5-methylsulfanylphenyl)-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 5136064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).