5-(1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine

C22H18N2O4 — CID 118709567

IUPAC5-(1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1ccc(-c2c[nH]c3ncc(-c4ccc5c(c4)OCO5)cc23)cc1OC
InChIInChI=1S/C22H18N2O4/c1-25-18-5-4-14(9-20(18)26-2)17-11-24-22-16(17)7-15(10-23-22)13-3-6-19-21(8-13)28-12-27-19/h3-11H,12H2,1-2H3,(H,23,24)
InChIKeyKXMHQLRHICRNTD-UHFFFAOYSA-N
MW374.40 g/mol
LogP4.64
Rot. Bonds4

About 5-(1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine

5-(1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 118709567) has the molecular formula C22H18N2O4 and a molecular weight of 374.40 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID118709567
Molecular FormulaC22H18N2O4
Molecular Weight374.40 g/mol
Exact Mass374.13
IUPAC Name5-(1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1ccc(-c2c[nH]c3ncc(-c4ccc5c(c4)OCO5)cc23)cc1OC
InChIInChI=1S/C22H18N2O4/c1-25-18-5-4-14(9-20(18)26-2)17-11-24-22-16(17)7-15(10-23-22)13-3-6-19-21(8-13)28-12-27-19/h3-11H,12H2,1-2H3,(H,23,24)
InChIKeyKXMHQLRHICRNTD-UHFFFAOYSA-N
XLogP4.64
TPSA65.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine (CID 118709567) is 5-(1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine is COc1ccc(-c2c[nH]c3ncc(-c4ccc5c(c4)OCO5)cc23)cc1OC.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is KXMHQLRHICRNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O4/c1-25-18-5-4-14(9-20(18)26-2)17-11-24-22-16(17)7-15(10-23-22)13-3-6-19-21(8-13)28-12-27-19/h3-11H,12H2,1-2H3,(H,23,24).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine?
5-(1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 374.40 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 118709567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).