dimethyl 2-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-pyridin-3-ylmethyl]propanedioate;ethane

C21H25N3O5 — CID 143475579

IUPACdimethyl 2-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-pyridin-3-ylmethyl]propanedioate;ethane
SMILESCC.COC(=O)C(C(=O)OC)C(c1cccnc1)c1c[nH]c2nccc(OC)c12
InChIInChI=1S/C19H19N3O5.C2H6/c1-25-13-6-8-21-17-15(13)12(10-22-17)14(11-5-4-7-20-9-11)16(18(23)26-2)19(24)27-3;1-2/h4-10,14,16H,1-3H3,(H,21,22);1-2H3
InChIKeyNELWXICCOJUMPI-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.09
Rot. Bonds6

About dimethyl 2-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-pyridin-3-ylmethyl]propanedioate;ethane

dimethyl 2-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-pyridin-3-ylmethyl]propanedioate;ethane (PubChem CID 143475579) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is dimethyl 2-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-pyridin-3-ylmethyl]propanedioate;ethane.

Molecular Properties

Compound Namedimethyl 2-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-pyridin-3-ylmethyl]propanedioate;ethane
PubChem CID143475579
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Namedimethyl 2-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-pyridin-3-ylmethyl]propanedioate;ethane
SMILESCC.COC(=O)C(C(=O)OC)C(c1cccnc1)c1c[nH]c2nccc(OC)c12
InChIInChI=1S/C19H19N3O5.C2H6/c1-25-13-6-8-21-17-15(13)12(10-22-17)14(11-5-4-7-20-9-11)16(18(23)26-2)19(24)27-3;1-2/h4-10,14,16H,1-3H3,(H,21,22);1-2H3
InChIKeyNELWXICCOJUMPI-UHFFFAOYSA-N
XLogP3.09
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dimethyl 2-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-pyridin-3-ylmethyl]propanedioate;ethane with MolForge

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Related Compounds

2-(4-(Butyl(methyl)amino)-6-(2-methoxyphenethylamino)-1,3,5-triazin-2-ylamino)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide
CID 23729140
trans-4-[4-[4-(5-Fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-1(2H)-pyridinyl]cyclohexaneacetic acid
CID 90411536
3-(3-methoxybenzyl)-1H-pyrrolo(2,3-b)pyridine
CID 24180722
(E)-3-[3-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 155533282
5-(3,4-Dimethoxyphenyl)-3-(4-pyridinyl)-1h-pyrrolo[2,3-b]pyridine
CID 11953179
4-butoxy-2-(4-fluorophenyl)-6-methoxy-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridine
CID 44341384
3-methoxy-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline
CID 60154733
5-(3-methoxyphenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridine
CID 60156098
6-methoxy-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridine
CID 77106234
4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylic acid
CID 90413704
US9796708, Example 1355
CID 90419551
3-(3,4-dimethoxyphenyl)-5-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridine
CID 118709544

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-pyridin-3-ylmethyl]propanedioate;ethane?
The IUPAC name of dimethyl 2-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-pyridin-3-ylmethyl]propanedioate;ethane (CID 143475579) is dimethyl 2-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-pyridin-3-ylmethyl]propanedioate;ethane.
What is the SMILES notation for dimethyl 2-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-pyridin-3-ylmethyl]propanedioate;ethane?
The canonical SMILES for dimethyl 2-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-pyridin-3-ylmethyl]propanedioate;ethane is CC.COC(=O)C(C(=O)OC)C(c1cccnc1)c1c[nH]c2nccc(OC)c12.
What is the InChIKey of dimethyl 2-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-pyridin-3-ylmethyl]propanedioate;ethane?
The InChIKey is NELWXICCOJUMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5.C2H6/c1-25-13-6-8-21-17-15(13)12(10-22-17)14(11-5-4-7-20-9-11)16(18(23)26-2)19(24)27-3;1-2/h4-10,14,16H,1-3H3,(H,21,22);1-2H3.
What are the key properties of dimethyl 2-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-pyridin-3-ylmethyl]propanedioate;ethane?
dimethyl 2-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-pyridin-3-ylmethyl]propanedioate;ethane has a molecular weight of 399.45 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-pyridin-3-ylmethyl]propanedioate;ethane is sourced from PubChem (CID 143475579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).