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

C20H22BrClN2O — CID 3561539

IUPAC4-[2-(5-bromo-2-methoxyphenyl)-5-chloro-7-methyl-1H-indol-3-yl]butan-1-amine
SMILESCOc1ccc(Br)cc1-c1[nH]c2c(C)cc(Cl)cc2c1CCCCN
InChIInChI=1S/C20H22BrClN2O/c1-12-9-14(22)11-16-15(5-3-4-8-23)20(24-19(12)16)17-10-13(21)6-7-18(17)25-2/h6-7,9-11,24H,3-5,8,23H2,1-2H3
InChIKeySZRIHXOCKQLSFK-UHFFFAOYSA-N
MW421.77 g/mol
LogP5.85
Rot. Bonds6

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

4-[2-(5-bromo-2-methoxyphenyl)-5-chloro-7-methyl-1H-indol-3-yl]butan-1-amine (PubChem CID 3561539) has the molecular formula C20H22BrClN2O and a molecular weight of 421.77 g/mol. Its IUPAC name is 4-[2-(5-bromo-2-methoxyphenyl)-5-chloro-7-methyl-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[2-(5-bromo-2-methoxyphenyl)-5-chloro-7-methyl-1H-indol-3-yl]butan-1-amine
PubChem CID3561539
Molecular FormulaC20H22BrClN2O
Molecular Weight421.77 g/mol
Exact Mass420.06
IUPAC Name4-[2-(5-bromo-2-methoxyphenyl)-5-chloro-7-methyl-1H-indol-3-yl]butan-1-amine
SMILESCOc1ccc(Br)cc1-c1[nH]c2c(C)cc(Cl)cc2c1CCCCN
InChIInChI=1S/C20H22BrClN2O/c1-12-9-14(22)11-16-15(5-3-4-8-23)20(24-19(12)16)17-10-13(21)6-7-18(17)25-2/h6-7,9-11,24H,3-5,8,23H2,1-2H3
InChIKeySZRIHXOCKQLSFK-UHFFFAOYSA-N
XLogP5.85
TPSA51.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.77
LogP ≤ 55.85
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-[2-(5-bromo-2-methoxyphenyl)-5,7-difluoro-1H-indol-3-yl]butan-1-amine
CID 3667584
4-[2-(5-chloro-2-methoxyphenyl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine
CID 5217496
4-[5-bromo-7-chloro-2-(2-methoxy-5-methylsulfanylphenyl)-1H-indol-3-yl]butan-1-amine
CID 5136064
4-[5-chloro-7-methyl-2-(4-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 5099960
4-[5-chloro-2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]butan-1-amine
CID 3574598
4-[7-bromo-2-(2,5-dimethoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 3259628
4-[5-chloro-7-methyl-2-[2-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine
CID 3892985
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
4-[7-chloro-2-(3-methoxynaphthalen-2-yl)-1H-indol-3-yl]butan-1-amine
CID 5037572
4-[6-chloro-2-(2-methoxy-5-methylsulfanylphenyl)-7-methyl-1H-indol-3-yl]butan-1-amine
CID 4233661

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-bromo-2-methoxyphenyl)-5-chloro-7-methyl-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[2-(5-bromo-2-methoxyphenyl)-5-chloro-7-methyl-1H-indol-3-yl]butan-1-amine (CID 3561539) is 4-[2-(5-bromo-2-methoxyphenyl)-5-chloro-7-methyl-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[2-(5-bromo-2-methoxyphenyl)-5-chloro-7-methyl-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[2-(5-bromo-2-methoxyphenyl)-5-chloro-7-methyl-1H-indol-3-yl]butan-1-amine is COc1ccc(Br)cc1-c1[nH]c2c(C)cc(Cl)cc2c1CCCCN.
What is the InChIKey of 4-[2-(5-bromo-2-methoxyphenyl)-5-chloro-7-methyl-1H-indol-3-yl]butan-1-amine?
The InChIKey is SZRIHXOCKQLSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrClN2O/c1-12-9-14(22)11-16-15(5-3-4-8-23)20(24-19(12)16)17-10-13(21)6-7-18(17)25-2/h6-7,9-11,24H,3-5,8,23H2,1-2H3.
What are the key properties of 4-[2-(5-bromo-2-methoxyphenyl)-5-chloro-7-methyl-1H-indol-3-yl]butan-1-amine?
4-[2-(5-bromo-2-methoxyphenyl)-5-chloro-7-methyl-1H-indol-3-yl]butan-1-amine has a molecular weight of 421.77 g/mol, XLogP of 5.85, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-bromo-2-methoxyphenyl)-5-chloro-7-methyl-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 3561539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).