methyl 3-[5-methoxy-1,3-bis(3-methoxy-3-oxopropyl)-2-oxopyrrolo[2,3-b]pyridin-3-yl]propanoate

C20H26N2O8 — CID 134440041

IUPACmethyl 3-[5-methoxy-1,3-bis(3-methoxy-3-oxopropyl)-2-oxopyrrolo[2,3-b]pyridin-3-yl]propanoate
SMILESCOC(=O)CCN1C(=O)C(CCC(=O)OC)(CCC(=O)OC)c2cc(OC)cnc21
InChIInChI=1S/C20H26N2O8/c1-27-13-11-14-18(21-12-13)22(10-7-17(25)30-4)19(26)20(14,8-5-15(23)28-2)9-6-16(24)29-3/h11-12H,5-10H2,1-4H3
InChIKeyBOWSAVVUNUPHDF-UHFFFAOYSA-N
MW422.43 g/mol
LogP1.14
Rot. Bonds10

About methyl 3-[5-methoxy-1,3-bis(3-methoxy-3-oxopropyl)-2-oxopyrrolo[2,3-b]pyridin-3-yl]propanoate

methyl 3-[5-methoxy-1,3-bis(3-methoxy-3-oxopropyl)-2-oxopyrrolo[2,3-b]pyridin-3-yl]propanoate (PubChem CID 134440041) has the molecular formula C20H26N2O8 and a molecular weight of 422.43 g/mol. Its IUPAC name is methyl 3-[5-methoxy-1,3-bis(3-methoxy-3-oxopropyl)-2-oxopyrrolo[2,3-b]pyridin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[5-methoxy-1,3-bis(3-methoxy-3-oxopropyl)-2-oxopyrrolo[2,3-b]pyridin-3-yl]propanoate
PubChem CID134440041
Molecular FormulaC20H26N2O8
Molecular Weight422.43 g/mol
Exact Mass422.17
IUPAC Namemethyl 3-[5-methoxy-1,3-bis(3-methoxy-3-oxopropyl)-2-oxopyrrolo[2,3-b]pyridin-3-yl]propanoate
SMILESCOC(=O)CCN1C(=O)C(CCC(=O)OC)(CCC(=O)OC)c2cc(OC)cnc21
InChIInChI=1S/C20H26N2O8/c1-27-13-11-14-18(21-12-13)22(10-7-17(25)30-4)19(26)20(14,8-5-15(23)28-2)9-6-16(24)29-3/h11-12H,5-10H2,1-4H3
InChIKeyBOWSAVVUNUPHDF-UHFFFAOYSA-N
XLogP1.14
TPSA121.33 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-methoxy-1,3-bis(3-methoxy-3-oxopropyl)-2-oxopyrrolo[2,3-b]pyridin-3-yl]propanoate?
The IUPAC name of methyl 3-[5-methoxy-1,3-bis(3-methoxy-3-oxopropyl)-2-oxopyrrolo[2,3-b]pyridin-3-yl]propanoate (CID 134440041) is methyl 3-[5-methoxy-1,3-bis(3-methoxy-3-oxopropyl)-2-oxopyrrolo[2,3-b]pyridin-3-yl]propanoate.
What is the SMILES notation for methyl 3-[5-methoxy-1,3-bis(3-methoxy-3-oxopropyl)-2-oxopyrrolo[2,3-b]pyridin-3-yl]propanoate?
The canonical SMILES for methyl 3-[5-methoxy-1,3-bis(3-methoxy-3-oxopropyl)-2-oxopyrrolo[2,3-b]pyridin-3-yl]propanoate is COC(=O)CCN1C(=O)C(CCC(=O)OC)(CCC(=O)OC)c2cc(OC)cnc21.
What is the InChIKey of methyl 3-[5-methoxy-1,3-bis(3-methoxy-3-oxopropyl)-2-oxopyrrolo[2,3-b]pyridin-3-yl]propanoate?
The InChIKey is BOWSAVVUNUPHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O8/c1-27-13-11-14-18(21-12-13)22(10-7-17(25)30-4)19(26)20(14,8-5-15(23)28-2)9-6-16(24)29-3/h11-12H,5-10H2,1-4H3.
What are the key properties of methyl 3-[5-methoxy-1,3-bis(3-methoxy-3-oxopropyl)-2-oxopyrrolo[2,3-b]pyridin-3-yl]propanoate?
methyl 3-[5-methoxy-1,3-bis(3-methoxy-3-oxopropyl)-2-oxopyrrolo[2,3-b]pyridin-3-yl]propanoate has a molecular weight of 422.43 g/mol, XLogP of 1.14, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-methoxy-1,3-bis(3-methoxy-3-oxopropyl)-2-oxopyrrolo[2,3-b]pyridin-3-yl]propanoate is sourced from PubChem (CID 134440041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).