4-(3-methylphenyl)-1-[2-[4-(1,3-thiazol-2-yloxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid

C26H21N3O4S — CID 90193779

IUPAC4-(3-methylphenyl)-1-[2-[4-(1,3-thiazol-2-yloxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid
SMILESCc1cccc(-c2nccc3c2cc(C(=O)O)n3CCOc2ccc(Oc3nccs3)cc2)c1
InChIInChI=1S/C26H21N3O4S/c1-17-3-2-4-18(15-17)24-21-16-23(25(30)31)29(22(21)9-10-27-24)12-13-32-19-5-7-20(8-6-19)33-26-28-11-14-34-26/h2-11,14-16H,12-13H2,1H3,(H,30,31)
InChIKeyXGPZOIHZISDZQB-UHFFFAOYSA-N
MW471.54 g/mol
LogP6.04
Rot. Bonds8

About 4-(3-methylphenyl)-1-[2-[4-(1,3-thiazol-2-yloxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid

4-(3-methylphenyl)-1-[2-[4-(1,3-thiazol-2-yloxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid (PubChem CID 90193779) has the molecular formula C26H21N3O4S and a molecular weight of 471.54 g/mol. Its IUPAC name is 4-(3-methylphenyl)-1-[2-[4-(1,3-thiazol-2-yloxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-(3-methylphenyl)-1-[2-[4-(1,3-thiazol-2-yloxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid
PubChem CID90193779
Molecular FormulaC26H21N3O4S
Molecular Weight471.54 g/mol
Exact Mass471.13
IUPAC Name4-(3-methylphenyl)-1-[2-[4-(1,3-thiazol-2-yloxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid
SMILESCc1cccc(-c2nccc3c2cc(C(=O)O)n3CCOc2ccc(Oc3nccs3)cc2)c1
InChIInChI=1S/C26H21N3O4S/c1-17-3-2-4-18(15-17)24-21-16-23(25(30)31)29(22(21)9-10-27-24)12-13-32-19-5-7-20(8-6-19)33-26-28-11-14-34-26/h2-11,14-16H,12-13H2,1H3,(H,30,31)
InChIKeyXGPZOIHZISDZQB-UHFFFAOYSA-N
XLogP6.04
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.54
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylphenyl)-1-[2-[4-(1,3-thiazol-2-yloxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid?
The IUPAC name of 4-(3-methylphenyl)-1-[2-[4-(1,3-thiazol-2-yloxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid (CID 90193779) is 4-(3-methylphenyl)-1-[2-[4-(1,3-thiazol-2-yloxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-(3-methylphenyl)-1-[2-[4-(1,3-thiazol-2-yloxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid?
The canonical SMILES for 4-(3-methylphenyl)-1-[2-[4-(1,3-thiazol-2-yloxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid is Cc1cccc(-c2nccc3c2cc(C(=O)O)n3CCOc2ccc(Oc3nccs3)cc2)c1.
What is the InChIKey of 4-(3-methylphenyl)-1-[2-[4-(1,3-thiazol-2-yloxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid?
The InChIKey is XGPZOIHZISDZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O4S/c1-17-3-2-4-18(15-17)24-21-16-23(25(30)31)29(22(21)9-10-27-24)12-13-32-19-5-7-20(8-6-19)33-26-28-11-14-34-26/h2-11,14-16H,12-13H2,1H3,(H,30,31).
What are the key properties of 4-(3-methylphenyl)-1-[2-[4-(1,3-thiazol-2-yloxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid?
4-(3-methylphenyl)-1-[2-[4-(1,3-thiazol-2-yloxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid has a molecular weight of 471.54 g/mol, XLogP of 6.04, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylphenyl)-1-[2-[4-(1,3-thiazol-2-yloxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid is sourced from PubChem (CID 90193779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).