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

C19H19BrF2N2O — CID 3667584

IUPAC4-[2-(5-bromo-2-methoxyphenyl)-5,7-difluoro-1H-indol-3-yl]butan-1-amine
SMILESCOc1ccc(Br)cc1-c1[nH]c2c(F)cc(F)cc2c1CCCCN
InChIInChI=1S/C19H19BrF2N2O/c1-25-17-6-5-11(20)8-15(17)18-13(4-2-3-7-23)14-9-12(21)10-16(22)19(14)24-18/h5-6,8-10,24H,2-4,7,23H2,1H3
InChIKeyCMPOHRGHWZYPLD-UHFFFAOYSA-N
MW409.27 g/mol
LogP5.17
Rot. Bonds6

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

4-[2-(5-bromo-2-methoxyphenyl)-5,7-difluoro-1H-indol-3-yl]butan-1-amine (PubChem CID 3667584) has the molecular formula C19H19BrF2N2O and a molecular weight of 409.27 g/mol. Its IUPAC name is 4-[2-(5-bromo-2-methoxyphenyl)-5,7-difluoro-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[2-(5-bromo-2-methoxyphenyl)-5,7-difluoro-1H-indol-3-yl]butan-1-amine
PubChem CID3667584
Molecular FormulaC19H19BrF2N2O
Molecular Weight409.27 g/mol
Exact Mass408.06
IUPAC Name4-[2-(5-bromo-2-methoxyphenyl)-5,7-difluoro-1H-indol-3-yl]butan-1-amine
SMILESCOc1ccc(Br)cc1-c1[nH]c2c(F)cc(F)cc2c1CCCCN
InChIInChI=1S/C19H19BrF2N2O/c1-25-17-6-5-11(20)8-15(17)18-13(4-2-3-7-23)14-9-12(21)10-16(22)19(14)24-18/h5-6,8-10,24H,2-4,7,23H2,1H3
InChIKeyCMPOHRGHWZYPLD-UHFFFAOYSA-N
XLogP5.17
TPSA51.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.27
LogP ≤ 55.17
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-chloro-7-methyl-1H-indol-3-yl]butan-1-amine
CID 3561539
4-[5-bromo-7-chloro-2-(2-methoxy-5-methylsulfanylphenyl)-1H-indol-3-yl]butan-1-amine
CID 5136064
4-[7-bromo-2-(2,5-dimethoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 3259628
4-[2-(5-bromo-2-chlorophenyl)-7-fluoro-1H-indol-3-yl]butan-1-amine
CID 3393614
4-[2-(5-chloro-2-methoxyphenyl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine
CID 5217496
4-(5,7-difluoro-2-pyridin-4-yl-1H-indol-3-yl)butan-1-amine
CID 3992198
4-[5,7-difluoro-2-(3-methylthiophen-2-yl)-1H-indol-3-yl]butan-1-amine
CID 4678903
4-[6-chloro-2-(2-methoxy-5-methylsulfanylphenyl)-7-methyl-1H-indol-3-yl]butan-1-amine
CID 4233661
4-[7-chloro-2-(3-methoxynaphthalen-2-yl)-1H-indol-3-yl]butan-1-amine
CID 5037572
4-[7-bromo-5-chloro-2-(2,4-difluorophenyl)-1H-indol-3-yl]butan-1-amine
CID 5022960
4-[2-(2-methoxy-5-methylsulfanylphenyl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 4649647
4-[5-tert-butyl-2-(5-chloro-2-methoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 5243590

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-bromo-2-methoxyphenyl)-5,7-difluoro-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[2-(5-bromo-2-methoxyphenyl)-5,7-difluoro-1H-indol-3-yl]butan-1-amine (CID 3667584) is 4-[2-(5-bromo-2-methoxyphenyl)-5,7-difluoro-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[2-(5-bromo-2-methoxyphenyl)-5,7-difluoro-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[2-(5-bromo-2-methoxyphenyl)-5,7-difluoro-1H-indol-3-yl]butan-1-amine is COc1ccc(Br)cc1-c1[nH]c2c(F)cc(F)cc2c1CCCCN.
What is the InChIKey of 4-[2-(5-bromo-2-methoxyphenyl)-5,7-difluoro-1H-indol-3-yl]butan-1-amine?
The InChIKey is CMPOHRGHWZYPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrF2N2O/c1-25-17-6-5-11(20)8-15(17)18-13(4-2-3-7-23)14-9-12(21)10-16(22)19(14)24-18/h5-6,8-10,24H,2-4,7,23H2,1H3.
What are the key properties of 4-[2-(5-bromo-2-methoxyphenyl)-5,7-difluoro-1H-indol-3-yl]butan-1-amine?
4-[2-(5-bromo-2-methoxyphenyl)-5,7-difluoro-1H-indol-3-yl]butan-1-amine has a molecular weight of 409.27 g/mol, XLogP of 5.17, 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)-5,7-difluoro-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 3667584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).