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

C18H17ClF3N3 — CID 4235880

IUPAC4-[4-chloro-2-pyridin-3-yl-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2cccnc2)[nH]c2c(C(F)(F)F)ccc(Cl)c12
InChIInChI=1S/C18H17ClF3N3/c19-14-7-6-13(18(20,21)22)17-15(14)12(5-1-2-8-23)16(25-17)11-4-3-9-24-10-11/h3-4,6-7,9-10,25H,1-2,5,8,23H2
InChIKeyTUVYTMUWQYHMGU-UHFFFAOYSA-N
MW367.80 g/mol
LogP5.18
Rot. Bonds5

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

4-[4-chloro-2-pyridin-3-yl-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine (PubChem CID 4235880) has the molecular formula C18H17ClF3N3 and a molecular weight of 367.80 g/mol. Its IUPAC name is 4-[4-chloro-2-pyridin-3-yl-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[4-chloro-2-pyridin-3-yl-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
PubChem CID4235880
Molecular FormulaC18H17ClF3N3
Molecular Weight367.80 g/mol
Exact Mass367.11
IUPAC Name4-[4-chloro-2-pyridin-3-yl-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2cccnc2)[nH]c2c(C(F)(F)F)ccc(Cl)c12
InChIInChI=1S/C18H17ClF3N3/c19-14-7-6-13(18(20,21)22)17-15(14)12(5-1-2-8-23)16(25-17)11-4-3-9-24-10-11/h3-4,6-7,9-10,25H,1-2,5,8,23H2
InChIKeyTUVYTMUWQYHMGU-UHFFFAOYSA-N
XLogP5.18
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.80
LogP ≤ 55.18
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-[4-chloro-2-(4-chlorophenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3630655
4-[4-chloro-2-(3-iodophenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3992197
4-[4-chloro-2-(2-methylphenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3988137
4-[2-(1,3-benzothiazol-2-yl)-4-chloro-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3494496
4-(4,7-dichloro-2-pyridin-4-yl-1H-indol-3-yl)butan-1-amine
CID 5228525
4-(7-methyl-2-pyridin-3-yl-1H-indol-3-yl)butan-1-amine
CID 5160195
4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-7-fluoro-1H-indol-3-yl]butan-1-amine
CID 3569575
4-[2-(3-bromophenyl)-5-chloro-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3688892
4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine
CID 3565408
4-(5-iodo-2-pyridin-3-yl-1H-indol-3-yl)butan-1-amine
CID 3287232
4-[4-chloro-2-(2-fluorophenyl)-7-methyl-1H-indol-3-yl]butan-1-amine
CID 4989795
4-[5-chloro-2-(4-methylphenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3615736

Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-2-pyridin-3-yl-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[4-chloro-2-pyridin-3-yl-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine (CID 4235880) is 4-[4-chloro-2-pyridin-3-yl-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[4-chloro-2-pyridin-3-yl-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[4-chloro-2-pyridin-3-yl-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine is NCCCCc1c(-c2cccnc2)[nH]c2c(C(F)(F)F)ccc(Cl)c12.
What is the InChIKey of 4-[4-chloro-2-pyridin-3-yl-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine?
The InChIKey is TUVYTMUWQYHMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3N3/c19-14-7-6-13(18(20,21)22)17-15(14)12(5-1-2-8-23)16(25-17)11-4-3-9-24-10-11/h3-4,6-7,9-10,25H,1-2,5,8,23H2.
What are the key properties of 4-[4-chloro-2-pyridin-3-yl-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine?
4-[4-chloro-2-pyridin-3-yl-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine has a molecular weight of 367.80 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-2-pyridin-3-yl-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 4235880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).