1-(1-chlorobutan-2-yl)-5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridine

C21H22ClF3N2O2 — CID 58702993

IUPAC1-(1-chlorobutan-2-yl)-5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridine
SMILESCCC(CCl)n1cc(C)c2nc(-c3ccc(OC(F)(F)F)cc3OC)c(C)cc21
InChIInChI=1S/C21H22ClF3N2O2/c1-5-14(10-22)27-11-13(3)20-17(27)8-12(2)19(26-20)16-7-6-15(9-18(16)28-4)29-21(23,24)25/h6-9,11,14H,5,10H2,1-4H3
InChIKeyPSDREHBPEVJWGI-UHFFFAOYSA-N
MW426.87 g/mol
LogP6.42
Rot. Bonds6

About 1-(1-chlorobutan-2-yl)-5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridine

1-(1-chlorobutan-2-yl)-5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridine (PubChem CID 58702993) has the molecular formula C21H22ClF3N2O2 and a molecular weight of 426.87 g/mol. Its IUPAC name is 1-(1-chlorobutan-2-yl)-5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name1-(1-chlorobutan-2-yl)-5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridine
PubChem CID58702993
Molecular FormulaC21H22ClF3N2O2
Molecular Weight426.87 g/mol
Exact Mass426.13
IUPAC Name1-(1-chlorobutan-2-yl)-5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridine
SMILESCCC(CCl)n1cc(C)c2nc(-c3ccc(OC(F)(F)F)cc3OC)c(C)cc21
InChIInChI=1S/C21H22ClF3N2O2/c1-5-14(10-22)27-11-13(3)20-17(27)8-12(2)19(26-20)16-7-6-15(9-18(16)28-4)29-21(23,24)25/h6-9,11,14H,5,10H2,1-4H3
InChIKeyPSDREHBPEVJWGI-UHFFFAOYSA-N
XLogP6.42
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.87
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9-(4-Chlorobutyl)-7-methoxy-1-methylpyrido[3,4-b]indole
CID 155514824
3-Chloro-4-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-YL]-2-methylpyridine
CID 71853082
Antiproliferative agent-37
CID 169450649
7-(2,4-Dimethoxyphenyl)-3-(3-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrrolo[2,3-c]pyridine
CID 177651457
2-(2,4-Dimethoxyphenyl)indolizine
CID 731734
7-(2,4-dimethoxyphenyl)-3-phenyl-1H-pyrrolo[2,3-c]pyridine
CID 177651371
7-(2,4-Dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-3-phenylpyrrolo[2,3-c]pyridine
CID 177651878
5-(3,5-Dimethoxyphenyl)pyrido[3,2-b]indole
CID 135060648
2-[5-[2-Methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]butyl piperidine-1-carboxylate
CID 11168329
3-Chloro-1-(1-methoxypropan-2-yl)-5-[2-methoxy-4-(trifluoromethoxy)phenyl]-6-methylpyrrolo[3,2-b]pyridine
CID 11270321
3-[2-Methoxy-4-(trifluoromethoxy)phenyl]-2,5-dimethyl-7-pentan-3-ylpyrrolo[2,3-b]pyrazine
CID 11338745
2-ethyl-7-(1-ethyl-propyl)-3-(2-methoxy-4-trifluoromethoxy-phenyl)-5-methyl-5H-pyrrolo[2,3-b]pyrazine
CID 11339189

Frequently Asked Questions

What is the IUPAC name of 1-(1-chlorobutan-2-yl)-5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridine?
The IUPAC name of 1-(1-chlorobutan-2-yl)-5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridine (CID 58702993) is 1-(1-chlorobutan-2-yl)-5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridine.
What is the SMILES notation for 1-(1-chlorobutan-2-yl)-5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridine?
The canonical SMILES for 1-(1-chlorobutan-2-yl)-5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridine is CCC(CCl)n1cc(C)c2nc(-c3ccc(OC(F)(F)F)cc3OC)c(C)cc21.
What is the InChIKey of 1-(1-chlorobutan-2-yl)-5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridine?
The InChIKey is PSDREHBPEVJWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF3N2O2/c1-5-14(10-22)27-11-13(3)20-17(27)8-12(2)19(26-20)16-7-6-15(9-18(16)28-4)29-21(23,24)25/h6-9,11,14H,5,10H2,1-4H3.
What are the key properties of 1-(1-chlorobutan-2-yl)-5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridine?
1-(1-chlorobutan-2-yl)-5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridine has a molecular weight of 426.87 g/mol, XLogP of 6.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-chlorobutan-2-yl)-5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridine is sourced from PubChem (CID 58702993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).