4-[5-(1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

C20H17N3O4 — CID 122602971

IUPAC4-[5-(1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESO=C(O)N1CC=C(c2c[nH]c3ncc(-c4ccc5c(c4)OCO5)cc23)CC1
InChIInChI=1S/C20H17N3O4/c24-20(25)23-5-3-12(4-6-23)16-10-22-19-15(16)7-14(9-21-19)13-1-2-17-18(8-13)27-11-26-17/h1-3,7-10H,4-6,11H2,(H,21,22)(H,24,25)
InChIKeyCOEBSUJLBQTEOH-UHFFFAOYSA-N
MW363.37 g/mol
LogP3.73
Rot. Bonds2

About 4-[5-(1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

4-[5-(1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 122602971) has the molecular formula C20H17N3O4 and a molecular weight of 363.37 g/mol. Its IUPAC name is 4-[5-(1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-(1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
PubChem CID122602971
Molecular FormulaC20H17N3O4
Molecular Weight363.37 g/mol
Exact Mass363.12
IUPAC Name4-[5-(1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESO=C(O)N1CC=C(c2c[nH]c3ncc(-c4ccc5c(c4)OCO5)cc23)CC1
InChIInChI=1S/C20H17N3O4/c24-20(25)23-5-3-12(4-6-23)16-10-22-19-15(16)7-14(9-21-19)13-1-2-17-18(8-13)27-11-26-17/h1-3,7-10H,4-6,11H2,(H,21,22)(H,24,25)
InChIKeyCOEBSUJLBQTEOH-UHFFFAOYSA-N
XLogP3.73
TPSA87.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The IUPAC name of 4-[5-(1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (CID 122602971) is 4-[5-(1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.
What is the SMILES notation for 4-[5-(1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The canonical SMILES for 4-[5-(1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is O=C(O)N1CC=C(c2c[nH]c3ncc(-c4ccc5c(c4)OCO5)cc23)CC1.
What is the InChIKey of 4-[5-(1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The InChIKey is COEBSUJLBQTEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4/c24-20(25)23-5-3-12(4-6-23)16-10-22-19-15(16)7-14(9-21-19)13-1-2-17-18(8-13)27-11-26-17/h1-3,7-10H,4-6,11H2,(H,21,22)(H,24,25).
What are the key properties of 4-[5-(1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
4-[5-(1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 363.37 g/mol, XLogP of 3.73, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 122602971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).