2-[1-[1-(1,3-benzodioxol-5-yl)ethyl]piperidin-3-yl]-1-methylpyrrolo[3,2-b]pyridine

C22H25N3O2 — CID 135137537

IUPAC2-[1-[1-(1,3-benzodioxol-5-yl)ethyl]piperidin-3-yl]-1-methylpyrrolo[3,2-b]pyridine
SMILESCC(c1ccc2c(c1)OCO2)N1CCCC(c2cc3ncccc3n2C)C1
InChIInChI=1S/C22H25N3O2/c1-15(16-7-8-21-22(11-16)27-14-26-21)25-10-4-5-17(13-25)20-12-18-19(24(20)2)6-3-9-23-18/h3,6-9,11-12,15,17H,4-5,10,13-14H2,1-2H3
InChIKeyPDDNIUHUBNNERM-UHFFFAOYSA-N
MW363.46 g/mol
LogP4.24
Rot. Bonds3

About 2-[1-[1-(1,3-benzodioxol-5-yl)ethyl]piperidin-3-yl]-1-methylpyrrolo[3,2-b]pyridine

2-[1-[1-(1,3-benzodioxol-5-yl)ethyl]piperidin-3-yl]-1-methylpyrrolo[3,2-b]pyridine (PubChem CID 135137537) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 2-[1-[1-(1,3-benzodioxol-5-yl)ethyl]piperidin-3-yl]-1-methylpyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name2-[1-[1-(1,3-benzodioxol-5-yl)ethyl]piperidin-3-yl]-1-methylpyrrolo[3,2-b]pyridine
PubChem CID135137537
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name2-[1-[1-(1,3-benzodioxol-5-yl)ethyl]piperidin-3-yl]-1-methylpyrrolo[3,2-b]pyridine
SMILESCC(c1ccc2c(c1)OCO2)N1CCCC(c2cc3ncccc3n2C)C1
InChIInChI=1S/C22H25N3O2/c1-15(16-7-8-21-22(11-16)27-14-26-21)25-10-4-5-17(13-25)20-12-18-19(24(20)2)6-3-9-23-18/h3,6-9,11-12,15,17H,4-5,10,13-14H2,1-2H3
InChIKeyPDDNIUHUBNNERM-UHFFFAOYSA-N
XLogP4.24
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(1,3-benzodioxol-5-yl)ethyl]piperidin-3-yl]-1-methylpyrrolo[3,2-b]pyridine?
The IUPAC name of 2-[1-[1-(1,3-benzodioxol-5-yl)ethyl]piperidin-3-yl]-1-methylpyrrolo[3,2-b]pyridine (CID 135137537) is 2-[1-[1-(1,3-benzodioxol-5-yl)ethyl]piperidin-3-yl]-1-methylpyrrolo[3,2-b]pyridine.
What is the SMILES notation for 2-[1-[1-(1,3-benzodioxol-5-yl)ethyl]piperidin-3-yl]-1-methylpyrrolo[3,2-b]pyridine?
The canonical SMILES for 2-[1-[1-(1,3-benzodioxol-5-yl)ethyl]piperidin-3-yl]-1-methylpyrrolo[3,2-b]pyridine is CC(c1ccc2c(c1)OCO2)N1CCCC(c2cc3ncccc3n2C)C1.
What is the InChIKey of 2-[1-[1-(1,3-benzodioxol-5-yl)ethyl]piperidin-3-yl]-1-methylpyrrolo[3,2-b]pyridine?
The InChIKey is PDDNIUHUBNNERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-15(16-7-8-21-22(11-16)27-14-26-21)25-10-4-5-17(13-25)20-12-18-19(24(20)2)6-3-9-23-18/h3,6-9,11-12,15,17H,4-5,10,13-14H2,1-2H3.
What are the key properties of 2-[1-[1-(1,3-benzodioxol-5-yl)ethyl]piperidin-3-yl]-1-methylpyrrolo[3,2-b]pyridine?
2-[1-[1-(1,3-benzodioxol-5-yl)ethyl]piperidin-3-yl]-1-methylpyrrolo[3,2-b]pyridine has a molecular weight of 363.46 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(1,3-benzodioxol-5-yl)ethyl]piperidin-3-yl]-1-methylpyrrolo[3,2-b]pyridine is sourced from PubChem (CID 135137537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).