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

C18H17BrClFN2 — CID 3393614

IUPAC4-[2-(5-bromo-2-chlorophenyl)-7-fluoro-1H-indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2cc(Br)ccc2Cl)[nH]c2c(F)cccc12
InChIInChI=1S/C18H17BrClFN2/c19-11-7-8-15(20)14(10-11)17-12(4-1-2-9-22)13-5-3-6-16(21)18(13)23-17/h3,5-8,10,23H,1-2,4,9,22H2
InChIKeyNYBOBNHLQYXSGS-UHFFFAOYSA-N
MW395.70 g/mol
LogP5.67
Rot. Bonds5

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

4-[2-(5-bromo-2-chlorophenyl)-7-fluoro-1H-indol-3-yl]butan-1-amine (PubChem CID 3393614) has the molecular formula C18H17BrClFN2 and a molecular weight of 395.70 g/mol. Its IUPAC name is 4-[2-(5-bromo-2-chlorophenyl)-7-fluoro-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[2-(5-bromo-2-chlorophenyl)-7-fluoro-1H-indol-3-yl]butan-1-amine
PubChem CID3393614
Molecular FormulaC18H17BrClFN2
Molecular Weight395.70 g/mol
Exact Mass394.02
IUPAC Name4-[2-(5-bromo-2-chlorophenyl)-7-fluoro-1H-indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2cc(Br)ccc2Cl)[nH]c2c(F)cccc12
InChIInChI=1S/C18H17BrClFN2/c19-11-7-8-15(20)14(10-11)17-12(4-1-2-9-22)13-5-3-6-16(21)18(13)23-17/h3,5-8,10,23H,1-2,4,9,22H2
InChIKeyNYBOBNHLQYXSGS-UHFFFAOYSA-N
XLogP5.67
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.70
LogP ≤ 55.67
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-[2-(2-chloro-4-fluorophenyl)-7-fluoro-1H-indol-3-yl]butan-1-amine
CID 4532381
4-[2-(2,3-dichlorophenyl)-7-fluoro-1H-indol-3-yl]butan-1-amine
CID 5140210
4-[7-fluoro-2-(2-phenylphenyl)-1H-indol-3-yl]butan-1-amine
CID 3911726
4-[7-chloro-2-(2,4-difluorophenyl)-1H-indol-3-yl]butan-1-amine
CID 3622916
4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-7-fluoro-1H-indol-3-yl]butan-1-amine
CID 3569575
4-[2-(1-benzothiophen-3-yl)-7-fluoro-1H-indol-3-yl]butan-1-amine
CID 4537398
4-[2-(5-bromo-2-methoxyphenyl)-5,7-difluoro-1H-indol-3-yl]butan-1-amine
CID 3667584
4-[4-chloro-2-(2-fluorophenyl)-7-methyl-1H-indol-3-yl]butan-1-amine
CID 4989795
4-[5-bromo-7-chloro-2-(2-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 5135611
4-(7-fluoro-2-naphthalen-2-yl-1H-indol-3-yl)butan-1-amine
CID 3891466
4-[2-(4-bromophenyl)-6,7-dichloro-1H-indol-3-yl]butan-1-amine
CID 4040816
4-[2-(1,3-benzodioxol-5-yl)-7-fluoro-1H-indol-3-yl]butan-1-amine
CID 3270834

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-bromo-2-chlorophenyl)-7-fluoro-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[2-(5-bromo-2-chlorophenyl)-7-fluoro-1H-indol-3-yl]butan-1-amine (CID 3393614) is 4-[2-(5-bromo-2-chlorophenyl)-7-fluoro-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[2-(5-bromo-2-chlorophenyl)-7-fluoro-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[2-(5-bromo-2-chlorophenyl)-7-fluoro-1H-indol-3-yl]butan-1-amine is NCCCCc1c(-c2cc(Br)ccc2Cl)[nH]c2c(F)cccc12.
What is the InChIKey of 4-[2-(5-bromo-2-chlorophenyl)-7-fluoro-1H-indol-3-yl]butan-1-amine?
The InChIKey is NYBOBNHLQYXSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrClFN2/c19-11-7-8-15(20)14(10-11)17-12(4-1-2-9-22)13-5-3-6-16(21)18(13)23-17/h3,5-8,10,23H,1-2,4,9,22H2.
What are the key properties of 4-[2-(5-bromo-2-chlorophenyl)-7-fluoro-1H-indol-3-yl]butan-1-amine?
4-[2-(5-bromo-2-chlorophenyl)-7-fluoro-1H-indol-3-yl]butan-1-amine has a molecular weight of 395.70 g/mol, XLogP of 5.67, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-bromo-2-chlorophenyl)-7-fluoro-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 3393614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).