4-chloro-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid

C17H12ClF3N2O4 — CID 89376018

IUPAC4-chloro-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid
SMILESO=C(O)c1cc2c(Cl)nccc2n1CCOc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H12ClF3N2O4/c18-15-12-9-14(16(24)25)23(13(12)5-6-22-15)7-8-26-10-1-3-11(4-2-10)27-17(19,20)21/h1-6,9H,7-8H2,(H,24,25)
InChIKeyJWVKDSLYDXWIPW-UHFFFAOYSA-N
MW400.74 g/mol
LogP4.37
Rot. Bonds6

About 4-chloro-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid

4-chloro-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid (PubChem CID 89376018) has the molecular formula C17H12ClF3N2O4 and a molecular weight of 400.74 g/mol. Its IUPAC name is 4-chloro-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-chloro-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid
PubChem CID89376018
Molecular FormulaC17H12ClF3N2O4
Molecular Weight400.74 g/mol
Exact Mass400.04
IUPAC Name4-chloro-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid
SMILESO=C(O)c1cc2c(Cl)nccc2n1CCOc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H12ClF3N2O4/c18-15-12-9-14(16(24)25)23(13(12)5-6-22-15)7-8-26-10-1-3-11(4-2-10)27-17(19,20)21/h1-6,9H,7-8H2,(H,24,25)
InChIKeyJWVKDSLYDXWIPW-UHFFFAOYSA-N
XLogP4.37
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.74
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

5-pyridin-3-yl-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]indole-2-carboxylic acid
CID 71212145
5-(1,3-thiazol-2-yl)-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]indole-2-carboxylic acid
CID 71212124
5-pyrazin-2-yl-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]indole-2-carboxylic acid
CID 71212142
4-(3-ethoxyphenyl)-1-[2-[4-(2,2,2-trifluoroethoxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid
CID 71212622
7-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[2,3-c]pyridine-2-carboxylic acid
CID 86720580
4-(3-ethoxyphenyl)-1-[2-(4-pyridin-3-yloxyphenoxy)ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid
CID 71212120
5-chloro-1-[[4-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid
CID 141247478
4-(3-methylphenyl)-1-[2-[4-(1,3-thiazol-2-yloxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid
CID 90193779
4-chloro-1-(2-methoxyethyl)indole-2-carboxylic acid
CID 175352139
4-(3-ethoxyphenyl)-1-[2-[4-[(5-methylcyclohexa-1,3-dien-1-yl)amino]phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid
CID 144508888
4-(3-ethoxyphenyl)-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine
CID 71212575
2-chloro-5-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxylic acid
CID 53224310

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid?
The IUPAC name of 4-chloro-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid (CID 89376018) is 4-chloro-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-chloro-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid?
The canonical SMILES for 4-chloro-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid is O=C(O)c1cc2c(Cl)nccc2n1CCOc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 4-chloro-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid?
The InChIKey is JWVKDSLYDXWIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N2O4/c18-15-12-9-14(16(24)25)23(13(12)5-6-22-15)7-8-26-10-1-3-11(4-2-10)27-17(19,20)21/h1-6,9H,7-8H2,(H,24,25).
What are the key properties of 4-chloro-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid?
4-chloro-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid has a molecular weight of 400.74 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid is sourced from PubChem (CID 89376018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).