tert-butyl 5-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolo[3,2-c]pyridin-5-ium-1-carboxylate

C19H18F3N2O3+ — CID 71125125

IUPACtert-butyl 5-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolo[3,2-c]pyridin-5-ium-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccc(C(F)(F)F)cc2)cc2c[n+](O)ccc21
InChIInChI=1S/C19H18F3N2O3/c1-18(2,3)27-17(25)24-15-8-9-23(26)11-13(15)10-16(24)12-4-6-14(7-5-12)19(20,21)22/h4-11,26H,1-3H3/q+1
InChIKeyHEHHPPYXJPBNEL-UHFFFAOYSA-N
MW379.36 g/mol
LogP4.64
Rot. Bonds1

About tert-butyl 5-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolo[3,2-c]pyridin-5-ium-1-carboxylate

tert-butyl 5-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolo[3,2-c]pyridin-5-ium-1-carboxylate (PubChem CID 71125125) has the molecular formula C19H18F3N2O3+ and a molecular weight of 379.36 g/mol. Its IUPAC name is tert-butyl 5-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolo[3,2-c]pyridin-5-ium-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolo[3,2-c]pyridin-5-ium-1-carboxylate
PubChem CID71125125
Molecular FormulaC19H18F3N2O3+
Molecular Weight379.36 g/mol
Exact Mass379.13
IUPAC Nametert-butyl 5-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolo[3,2-c]pyridin-5-ium-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccc(C(F)(F)F)cc2)cc2c[n+](O)ccc21
InChIInChI=1S/C19H18F3N2O3/c1-18(2,3)27-17(25)24-15-8-9-23(26)11-13(15)10-16(24)12-4-6-14(7-5-12)19(20,21)22/h4-11,26H,1-3H3/q+1
InChIKeyHEHHPPYXJPBNEL-UHFFFAOYSA-N
XLogP4.64
TPSA55.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.36
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(bromomethyl)-2-[4-(trifluoromethyl)phenyl]indole-1-carboxylate
CID 59732645
tert-butyl 2-(3-fluorophenyl)indole-1-carboxylate
CID 154706702
tert-butyl 2-phenylpyrrolo[3,2-c]pyridine-1-carboxylate
CID 69193959
tert-butyl 5-[1-(tert-butylamino)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)indole-1-carboxylate
CID 25101372
tert-butyl 6-methyl-2-phenylindole-1-carboxylate
CID 118481717
tert-butyl 2-[4-(cyanomethyl)phenyl]indole-1-carboxylate
CID 25190804
tert-butyl 5-methoxy-2-[5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]indole-1-carboxylate
CID 24807321
4-[5,5,8,8-tetramethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydrobenzo[f]indol-2-yl]benzoic acid
CID 57153120
tert-butyl 2-chloro-5-fluoroindole-1-carboxylate
CID 125116334
tert-butyl 2-(2-benzamido-2,3-dihydro-1H-inden-5-yl)indole-1-carboxylate
CID 25190870
tert-butyl 2-(6-bromo-9H-thioxanthen-3-yl)indole-1-carboxylate
CID 159808145
tert-butyl 2,3,5-triphenylpyrrole-1-carboxylate
CID 101458521

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolo[3,2-c]pyridin-5-ium-1-carboxylate?
The IUPAC name of tert-butyl 5-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolo[3,2-c]pyridin-5-ium-1-carboxylate (CID 71125125) is tert-butyl 5-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolo[3,2-c]pyridin-5-ium-1-carboxylate.
What is the SMILES notation for tert-butyl 5-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolo[3,2-c]pyridin-5-ium-1-carboxylate?
The canonical SMILES for tert-butyl 5-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolo[3,2-c]pyridin-5-ium-1-carboxylate is CC(C)(C)OC(=O)n1c(-c2ccc(C(F)(F)F)cc2)cc2c[n+](O)ccc21.
What is the InChIKey of tert-butyl 5-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolo[3,2-c]pyridin-5-ium-1-carboxylate?
The InChIKey is HEHHPPYXJPBNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N2O3/c1-18(2,3)27-17(25)24-15-8-9-23(26)11-13(15)10-16(24)12-4-6-14(7-5-12)19(20,21)22/h4-11,26H,1-3H3/q+1.
What are the key properties of tert-butyl 5-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolo[3,2-c]pyridin-5-ium-1-carboxylate?
tert-butyl 5-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolo[3,2-c]pyridin-5-ium-1-carboxylate has a molecular weight of 379.36 g/mol, XLogP of 4.64, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolo[3,2-c]pyridin-5-ium-1-carboxylate is sourced from PubChem (CID 71125125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).