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

C18H16BrClF2N2 — CID 5022960

IUPAC4-[7-bromo-5-chloro-2-(2,4-difluorophenyl)-1H-indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2ccc(F)cc2F)[nH]c2c(Br)cc(Cl)cc12
InChIInChI=1S/C18H16BrClF2N2/c19-15-8-10(20)7-14-12(3-1-2-6-23)17(24-18(14)15)13-5-4-11(21)9-16(13)22/h4-5,7-9,24H,1-3,6,23H2
InChIKeyFULYWVJQXONKDQ-UHFFFAOYSA-N
MW413.69 g/mol
LogP5.81
Rot. Bonds5

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

4-[7-bromo-5-chloro-2-(2,4-difluorophenyl)-1H-indol-3-yl]butan-1-amine (PubChem CID 5022960) has the molecular formula C18H16BrClF2N2 and a molecular weight of 413.69 g/mol. Its IUPAC name is 4-[7-bromo-5-chloro-2-(2,4-difluorophenyl)-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[7-bromo-5-chloro-2-(2,4-difluorophenyl)-1H-indol-3-yl]butan-1-amine
PubChem CID5022960
Molecular FormulaC18H16BrClF2N2
Molecular Weight413.69 g/mol
Exact Mass412.02
IUPAC Name4-[7-bromo-5-chloro-2-(2,4-difluorophenyl)-1H-indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2ccc(F)cc2F)[nH]c2c(Br)cc(Cl)cc12
InChIInChI=1S/C18H16BrClF2N2/c19-15-8-10(20)7-14-12(3-1-2-6-23)17(24-18(14)15)13-5-4-11(21)9-16(13)22/h4-5,7-9,24H,1-3,6,23H2
InChIKeyFULYWVJQXONKDQ-UHFFFAOYSA-N
XLogP5.81
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.69
LogP ≤ 55.81
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-[7-chloro-2-(2,4-difluorophenyl)-1H-indol-3-yl]butan-1-amine
CID 3622916
4-[7-bromo-5-chloro-2-(2-methylsulfanylphenyl)-1H-indol-3-yl]butan-1-amine
CID 4669665
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-(4-phenylphenyl)-1H-indol-3-yl]butan-1-amine
CID 4546142
4-[2-(2,4-difluorophenyl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine
CID 3985960
4-[7-bromo-5-chloro-2-(5-chlorothiophen-2-yl)-1H-indol-3-yl]butan-1-amine
CID 3349595
4-[5-chloro-2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]butan-1-amine
CID 3574598
4-[2-(2-chloro-4-fluorophenyl)-7-fluoro-1H-indol-3-yl]butan-1-amine
CID 4532381
4-[2-(2-chloro-4-fluorophenyl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine
CID 5217375
4-[7-bromo-5-chloro-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine
CID 3356917
4-[7-bromo-5-chloro-2-(3-methoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 3608432
4-[7-bromo-2-(4-butoxyphenyl)-5-chloro-1H-indol-3-yl]butan-1-amine
CID 3291202

Frequently Asked Questions

What is the IUPAC name of 4-[7-bromo-5-chloro-2-(2,4-difluorophenyl)-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[7-bromo-5-chloro-2-(2,4-difluorophenyl)-1H-indol-3-yl]butan-1-amine (CID 5022960) is 4-[7-bromo-5-chloro-2-(2,4-difluorophenyl)-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[7-bromo-5-chloro-2-(2,4-difluorophenyl)-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[7-bromo-5-chloro-2-(2,4-difluorophenyl)-1H-indol-3-yl]butan-1-amine is NCCCCc1c(-c2ccc(F)cc2F)[nH]c2c(Br)cc(Cl)cc12.
What is the InChIKey of 4-[7-bromo-5-chloro-2-(2,4-difluorophenyl)-1H-indol-3-yl]butan-1-amine?
The InChIKey is FULYWVJQXONKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrClF2N2/c19-15-8-10(20)7-14-12(3-1-2-6-23)17(24-18(14)15)13-5-4-11(21)9-16(13)22/h4-5,7-9,24H,1-3,6,23H2.
What are the key properties of 4-[7-bromo-5-chloro-2-(2,4-difluorophenyl)-1H-indol-3-yl]butan-1-amine?
4-[7-bromo-5-chloro-2-(2,4-difluorophenyl)-1H-indol-3-yl]butan-1-amine has a molecular weight of 413.69 g/mol, XLogP of 5.81, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-bromo-5-chloro-2-(2,4-difluorophenyl)-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 5022960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).