4-[2-(1,3-benzothiazol-2-yl)-4-chloro-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine

C20H17ClF3N3S — CID 3494496

IUPAC4-[2-(1,3-benzothiazol-2-yl)-4-chloro-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2nc3ccccc3s2)[nH]c2c(C(F)(F)F)ccc(Cl)c12
InChIInChI=1S/C20H17ClF3N3S/c21-13-9-8-12(20(22,23)24)18-16(13)11(5-3-4-10-25)17(27-18)19-26-14-6-1-2-7-15(14)28-19/h1-2,6-9,27H,3-5,10,25H2
InChIKeyXGSNPAMVFCROLD-UHFFFAOYSA-N
MW423.89 g/mol
LogP6.40
Rot. Bonds5

About 4-[2-(1,3-benzothiazol-2-yl)-4-chloro-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine

4-[2-(1,3-benzothiazol-2-yl)-4-chloro-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine (PubChem CID 3494496) has the molecular formula C20H17ClF3N3S and a molecular weight of 423.89 g/mol. Its IUPAC name is 4-[2-(1,3-benzothiazol-2-yl)-4-chloro-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[2-(1,3-benzothiazol-2-yl)-4-chloro-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
PubChem CID3494496
Molecular FormulaC20H17ClF3N3S
Molecular Weight423.89 g/mol
Exact Mass423.08
IUPAC Name4-[2-(1,3-benzothiazol-2-yl)-4-chloro-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2nc3ccccc3s2)[nH]c2c(C(F)(F)F)ccc(Cl)c12
InChIInChI=1S/C20H17ClF3N3S/c21-13-9-8-12(20(22,23)24)18-16(13)11(5-3-4-10-25)17(27-18)19-26-14-6-1-2-7-15(14)28-19/h1-2,6-9,27H,3-5,10,25H2
InChIKeyXGSNPAMVFCROLD-UHFFFAOYSA-N
XLogP6.40
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.89
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[4-chloro-2-(2-methylphenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3988137
4-[4-chloro-2-(4-chlorophenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3630655
4-[2-(1,3-benzothiazol-2-yl)-1H-benzo[g]indol-3-yl]butan-1-amine
CID 5029093
4-[2-(1,3-benzothiazol-2-yl)-5-ethyl-1H-indol-3-yl]butan-1-amine
CID 3984234
4-[4-chloro-2-(2-fluorophenyl)-7-methyl-1H-indol-3-yl]butan-1-amine
CID 4989795
4-[2-(1-benzothiophen-3-yl)-4-chloro-7-methyl-1H-indol-3-yl]butan-1-amine
CID 3353814
4-(4,7-dichloro-2-pyridin-4-yl-1H-indol-3-yl)butan-1-amine
CID 5228525
2-[2-(trifluoromethyl)phenyl]-1,3-benzothiazole
CID 1214783
4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine
CID 3565408
4-[4-chloro-2-(1-methoxynaphthalen-2-yl)-7-methyl-1H-indol-3-yl]butan-1-amine
CID 3449714
4-[2-quinolin-5-yl-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3500745
4-[2-(5-bromothiophen-2-yl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3477532

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-benzothiazol-2-yl)-4-chloro-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[2-(1,3-benzothiazol-2-yl)-4-chloro-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine (CID 3494496) is 4-[2-(1,3-benzothiazol-2-yl)-4-chloro-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[2-(1,3-benzothiazol-2-yl)-4-chloro-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[2-(1,3-benzothiazol-2-yl)-4-chloro-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine is NCCCCc1c(-c2nc3ccccc3s2)[nH]c2c(C(F)(F)F)ccc(Cl)c12.
What is the InChIKey of 4-[2-(1,3-benzothiazol-2-yl)-4-chloro-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine?
The InChIKey is XGSNPAMVFCROLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N3S/c21-13-9-8-12(20(22,23)24)18-16(13)11(5-3-4-10-25)17(27-18)19-26-14-6-1-2-7-15(14)28-19/h1-2,6-9,27H,3-5,10,25H2.
What are the key properties of 4-[2-(1,3-benzothiazol-2-yl)-4-chloro-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine?
4-[2-(1,3-benzothiazol-2-yl)-4-chloro-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine has a molecular weight of 423.89 g/mol, XLogP of 6.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-benzothiazol-2-yl)-4-chloro-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 3494496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).