4-[2-(5-bromoquinolin-8-yl)-5-chloro-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine

C22H18BrClF3N3 — CID 3357448

IUPAC4-[2-(5-bromoquinolin-8-yl)-5-chloro-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2ccc(Br)c3cccnc23)[nH]c2c(C(F)(F)F)cc(Cl)cc12
InChIInChI=1S/C22H18BrClF3N3/c23-18-7-6-15(19-14(18)5-3-9-29-19)20-13(4-1-2-8-28)16-10-12(24)11-17(21(16)30-20)22(25,26)27/h3,5-7,9-11,30H,1-2,4,8,28H2
InChIKeyCTXRFAQTTVQPGR-UHFFFAOYSA-N
MW496.76 g/mol
LogP7.10
Rot. Bonds5

About 4-[2-(5-bromoquinolin-8-yl)-5-chloro-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine

4-[2-(5-bromoquinolin-8-yl)-5-chloro-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine (PubChem CID 3357448) has the molecular formula C22H18BrClF3N3 and a molecular weight of 496.76 g/mol. Its IUPAC name is 4-[2-(5-bromoquinolin-8-yl)-5-chloro-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[2-(5-bromoquinolin-8-yl)-5-chloro-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
PubChem CID3357448
Molecular FormulaC22H18BrClF3N3
Molecular Weight496.76 g/mol
Exact Mass495.03
IUPAC Name4-[2-(5-bromoquinolin-8-yl)-5-chloro-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2ccc(Br)c3cccnc23)[nH]c2c(C(F)(F)F)cc(Cl)cc12
InChIInChI=1S/C22H18BrClF3N3/c23-18-7-6-15(19-14(18)5-3-9-29-19)20-13(4-1-2-8-28)16-10-12(24)11-17(21(16)30-20)22(25,26)27/h3,5-7,9-11,30H,1-2,4,8,28H2
InChIKeyCTXRFAQTTVQPGR-UHFFFAOYSA-N
XLogP7.10
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.76
LogP ≤ 57.10
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-[5-chloro-2-pyridin-2-yl-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3981859
4-[2-(5-bromoquinolin-8-yl)-1H-benzo[g]indol-3-yl]butan-1-amine
CID 4012728
4-[2-(5-bromoquinolin-8-yl)-5-methoxy-7-methyl-1H-indol-3-yl]butan-1-amine
CID 3331930
4-[2-(3-bromophenyl)-5-chloro-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3688892
3-(4-aminobutyl)-2-(5-bromoquinolin-8-yl)-7-chloro-1H-indole-4-carboxylic acid
CID 3978721
4-[5-chloro-2-(4-methylphenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3615736
4-[2-quinolin-5-yl-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3500745
4-[5-chloro-7-methyl-2-[2-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine
CID 3892985
4-[2-(5-bromoquinolin-8-yl)-5-butan-2-yl-1H-indol-3-yl]butan-1-amine
CID 3963169
4-[5-chloro-2-(4-ethylphenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3500746
4-[7-bromo-5-chloro-2-(2,4-difluorophenyl)-1H-indol-3-yl]butan-1-amine
CID 5022960
4-[7-bromo-5-chloro-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine
CID 3356917

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-bromoquinolin-8-yl)-5-chloro-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[2-(5-bromoquinolin-8-yl)-5-chloro-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine (CID 3357448) is 4-[2-(5-bromoquinolin-8-yl)-5-chloro-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[2-(5-bromoquinolin-8-yl)-5-chloro-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[2-(5-bromoquinolin-8-yl)-5-chloro-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine is NCCCCc1c(-c2ccc(Br)c3cccnc23)[nH]c2c(C(F)(F)F)cc(Cl)cc12.
What is the InChIKey of 4-[2-(5-bromoquinolin-8-yl)-5-chloro-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine?
The InChIKey is CTXRFAQTTVQPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrClF3N3/c23-18-7-6-15(19-14(18)5-3-9-29-19)20-13(4-1-2-8-28)16-10-12(24)11-17(21(16)30-20)22(25,26)27/h3,5-7,9-11,30H,1-2,4,8,28H2.
What are the key properties of 4-[2-(5-bromoquinolin-8-yl)-5-chloro-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine?
4-[2-(5-bromoquinolin-8-yl)-5-chloro-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine has a molecular weight of 496.76 g/mol, XLogP of 7.10, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-bromoquinolin-8-yl)-5-chloro-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 3357448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).