4-[[4-(2,3-dihydro-1,3-thiazol-4-yl)phenyl]methyl]-1-methylpyrrolo[2,3-b]pyridine-6-carboxylic acid

C19H17N3O2S — CID 134399749

IUPAC4-[[4-(2,3-dihydro-1,3-thiazol-4-yl)phenyl]methyl]-1-methylpyrrolo[2,3-b]pyridine-6-carboxylic acid
SMILESCn1ccc2c(Cc3ccc(C4=CSCN4)cc3)cc(C(=O)O)nc21
InChIInChI=1S/C19H17N3O2S/c1-22-7-6-15-14(9-16(19(23)24)21-18(15)22)8-12-2-4-13(5-3-12)17-10-25-11-20-17/h2-7,9-10,20H,8,11H2,1H3,(H,23,24)
InChIKeyNHXLMTIHJMWNPX-UHFFFAOYSA-N
MW351.43 g/mol
LogP3.45
Rot. Bonds4

About 4-[[4-(2,3-dihydro-1,3-thiazol-4-yl)phenyl]methyl]-1-methylpyrrolo[2,3-b]pyridine-6-carboxylic acid

4-[[4-(2,3-dihydro-1,3-thiazol-4-yl)phenyl]methyl]-1-methylpyrrolo[2,3-b]pyridine-6-carboxylic acid (PubChem CID 134399749) has the molecular formula C19H17N3O2S and a molecular weight of 351.43 g/mol. Its IUPAC name is 4-[[4-(2,3-dihydro-1,3-thiazol-4-yl)phenyl]methyl]-1-methylpyrrolo[2,3-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(2,3-dihydro-1,3-thiazol-4-yl)phenyl]methyl]-1-methylpyrrolo[2,3-b]pyridine-6-carboxylic acid
PubChem CID134399749
Molecular FormulaC19H17N3O2S
Molecular Weight351.43 g/mol
Exact Mass351.10
IUPAC Name4-[[4-(2,3-dihydro-1,3-thiazol-4-yl)phenyl]methyl]-1-methylpyrrolo[2,3-b]pyridine-6-carboxylic acid
SMILESCn1ccc2c(Cc3ccc(C4=CSCN4)cc3)cc(C(=O)O)nc21
InChIInChI=1S/C19H17N3O2S/c1-22-7-6-15-14(9-16(19(23)24)21-18(15)22)8-12-2-4-13(5-3-12)17-10-25-11-20-17/h2-7,9-10,20H,8,11H2,1H3,(H,23,24)
InChIKeyNHXLMTIHJMWNPX-UHFFFAOYSA-N
XLogP3.45
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,3-dihydro-1,3-thiazol-4-yl)phenyl]methyl]-1-methylpyrrolo[2,3-b]pyridine-6-carboxylic acid?
The IUPAC name of 4-[[4-(2,3-dihydro-1,3-thiazol-4-yl)phenyl]methyl]-1-methylpyrrolo[2,3-b]pyridine-6-carboxylic acid (CID 134399749) is 4-[[4-(2,3-dihydro-1,3-thiazol-4-yl)phenyl]methyl]-1-methylpyrrolo[2,3-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 4-[[4-(2,3-dihydro-1,3-thiazol-4-yl)phenyl]methyl]-1-methylpyrrolo[2,3-b]pyridine-6-carboxylic acid?
The canonical SMILES for 4-[[4-(2,3-dihydro-1,3-thiazol-4-yl)phenyl]methyl]-1-methylpyrrolo[2,3-b]pyridine-6-carboxylic acid is Cn1ccc2c(Cc3ccc(C4=CSCN4)cc3)cc(C(=O)O)nc21.
What is the InChIKey of 4-[[4-(2,3-dihydro-1,3-thiazol-4-yl)phenyl]methyl]-1-methylpyrrolo[2,3-b]pyridine-6-carboxylic acid?
The InChIKey is NHXLMTIHJMWNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2S/c1-22-7-6-15-14(9-16(19(23)24)21-18(15)22)8-12-2-4-13(5-3-12)17-10-25-11-20-17/h2-7,9-10,20H,8,11H2,1H3,(H,23,24).
What are the key properties of 4-[[4-(2,3-dihydro-1,3-thiazol-4-yl)phenyl]methyl]-1-methylpyrrolo[2,3-b]pyridine-6-carboxylic acid?
4-[[4-(2,3-dihydro-1,3-thiazol-4-yl)phenyl]methyl]-1-methylpyrrolo[2,3-b]pyridine-6-carboxylic acid has a molecular weight of 351.43 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,3-dihydro-1,3-thiazol-4-yl)phenyl]methyl]-1-methylpyrrolo[2,3-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 134399749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).