methyl 3-(4-cyclopentyloxy-3-ethoxyphenyl)-3-(1-oxido-3-oxo-2H-pyrrolo[3,2-b]pyridin-2-yl)propanoate

C24H27N2O6- — CID 87908363

IUPACmethyl 3-(4-cyclopentyloxy-3-ethoxyphenyl)-3-(1-oxido-3-oxo-2H-pyrrolo[3,2-b]pyridin-2-yl)propanoate
SMILESCCOc1cc(C(CC(=O)OC)C2C(=O)c3ncccc3N2[O-])ccc1OC1CCCC1
InChIInChI=1S/C24H27N2O6/c1-3-31-20-13-15(10-11-19(20)32-16-7-4-5-8-16)17(14-21(27)30-2)23-24(28)22-18(26(23)29)9-6-12-25-22/h6,9-13,16-17,23H,3-5,7-8,14H2,1-2H3/q-1
InChIKeyXWXJVRSRGFOWTN-UHFFFAOYSA-N
MW439.49 g/mol
LogP4.02
Rot. Bonds8

About methyl 3-(4-cyclopentyloxy-3-ethoxyphenyl)-3-(1-oxido-3-oxo-2H-pyrrolo[3,2-b]pyridin-2-yl)propanoate

methyl 3-(4-cyclopentyloxy-3-ethoxyphenyl)-3-(1-oxido-3-oxo-2H-pyrrolo[3,2-b]pyridin-2-yl)propanoate (PubChem CID 87908363) has the molecular formula C24H27N2O6- and a molecular weight of 439.49 g/mol. Its IUPAC name is methyl 3-(4-cyclopentyloxy-3-ethoxyphenyl)-3-(1-oxido-3-oxo-2H-pyrrolo[3,2-b]pyridin-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(4-cyclopentyloxy-3-ethoxyphenyl)-3-(1-oxido-3-oxo-2H-pyrrolo[3,2-b]pyridin-2-yl)propanoate
PubChem CID87908363
Molecular FormulaC24H27N2O6-
Molecular Weight439.49 g/mol
Exact Mass439.19
IUPAC Namemethyl 3-(4-cyclopentyloxy-3-ethoxyphenyl)-3-(1-oxido-3-oxo-2H-pyrrolo[3,2-b]pyridin-2-yl)propanoate
SMILESCCOc1cc(C(CC(=O)OC)C2C(=O)c3ncccc3N2[O-])ccc1OC1CCCC1
InChIInChI=1S/C24H27N2O6/c1-3-31-20-13-15(10-11-19(20)32-16-7-4-5-8-16)17(14-21(27)30-2)23-24(28)22-18(26(23)29)9-6-12-25-22/h6,9-13,16-17,23H,3-5,7-8,14H2,1-2H3/q-1
InChIKeyXWXJVRSRGFOWTN-UHFFFAOYSA-N
XLogP4.02
TPSA101.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-cyclopentyloxy-3-ethoxyphenyl)-3-(1-oxido-3-oxo-2H-pyrrolo[3,2-b]pyridin-2-yl)propanoate?
The IUPAC name of methyl 3-(4-cyclopentyloxy-3-ethoxyphenyl)-3-(1-oxido-3-oxo-2H-pyrrolo[3,2-b]pyridin-2-yl)propanoate (CID 87908363) is methyl 3-(4-cyclopentyloxy-3-ethoxyphenyl)-3-(1-oxido-3-oxo-2H-pyrrolo[3,2-b]pyridin-2-yl)propanoate.
What is the SMILES notation for methyl 3-(4-cyclopentyloxy-3-ethoxyphenyl)-3-(1-oxido-3-oxo-2H-pyrrolo[3,2-b]pyridin-2-yl)propanoate?
The canonical SMILES for methyl 3-(4-cyclopentyloxy-3-ethoxyphenyl)-3-(1-oxido-3-oxo-2H-pyrrolo[3,2-b]pyridin-2-yl)propanoate is CCOc1cc(C(CC(=O)OC)C2C(=O)c3ncccc3N2[O-])ccc1OC1CCCC1.
What is the InChIKey of methyl 3-(4-cyclopentyloxy-3-ethoxyphenyl)-3-(1-oxido-3-oxo-2H-pyrrolo[3,2-b]pyridin-2-yl)propanoate?
The InChIKey is XWXJVRSRGFOWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N2O6/c1-3-31-20-13-15(10-11-19(20)32-16-7-4-5-8-16)17(14-21(27)30-2)23-24(28)22-18(26(23)29)9-6-12-25-22/h6,9-13,16-17,23H,3-5,7-8,14H2,1-2H3/q-1.
What are the key properties of methyl 3-(4-cyclopentyloxy-3-ethoxyphenyl)-3-(1-oxido-3-oxo-2H-pyrrolo[3,2-b]pyridin-2-yl)propanoate?
methyl 3-(4-cyclopentyloxy-3-ethoxyphenyl)-3-(1-oxido-3-oxo-2H-pyrrolo[3,2-b]pyridin-2-yl)propanoate has a molecular weight of 439.49 g/mol, XLogP of 4.02, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-cyclopentyloxy-3-ethoxyphenyl)-3-(1-oxido-3-oxo-2H-pyrrolo[3,2-b]pyridin-2-yl)propanoate is sourced from PubChem (CID 87908363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).