3-(4-cyclohexyloxy-3-ethoxyphenyl)-3-(1-oxido-3-oxo-2H-pyrrolo[3,2-b]pyridin-2-yl)propanenitrile

C24H26N3O4- — CID 87908391

IUPAC3-(4-cyclohexyloxy-3-ethoxyphenyl)-3-(1-oxido-3-oxo-2H-pyrrolo[3,2-b]pyridin-2-yl)propanenitrile
SMILESCCOc1cc(C(CC#N)C2C(=O)c3ncccc3N2[O-])ccc1OC1CCCCC1
InChIInChI=1S/C24H26N3O4/c1-2-30-21-15-16(10-11-20(21)31-17-7-4-3-5-8-17)18(12-13-25)23-24(28)22-19(27(23)29)9-6-14-26-22/h6,9-11,14-15,17-18,23H,2-5,7-8,12H2,1H3/q-1
InChIKeyCKENWKQAOWIYAV-UHFFFAOYSA-N
MW420.49 g/mol
LogP4.76
Rot. Bonds7

About 3-(4-cyclohexyloxy-3-ethoxyphenyl)-3-(1-oxido-3-oxo-2H-pyrrolo[3,2-b]pyridin-2-yl)propanenitrile

3-(4-cyclohexyloxy-3-ethoxyphenyl)-3-(1-oxido-3-oxo-2H-pyrrolo[3,2-b]pyridin-2-yl)propanenitrile (PubChem CID 87908391) has the molecular formula C24H26N3O4- and a molecular weight of 420.49 g/mol. Its IUPAC name is 3-(4-cyclohexyloxy-3-ethoxyphenyl)-3-(1-oxido-3-oxo-2H-pyrrolo[3,2-b]pyridin-2-yl)propanenitrile.

Molecular Properties

Compound Name3-(4-cyclohexyloxy-3-ethoxyphenyl)-3-(1-oxido-3-oxo-2H-pyrrolo[3,2-b]pyridin-2-yl)propanenitrile
PubChem CID87908391
Molecular FormulaC24H26N3O4-
Molecular Weight420.49 g/mol
Exact Mass420.19
IUPAC Name3-(4-cyclohexyloxy-3-ethoxyphenyl)-3-(1-oxido-3-oxo-2H-pyrrolo[3,2-b]pyridin-2-yl)propanenitrile
SMILESCCOc1cc(C(CC#N)C2C(=O)c3ncccc3N2[O-])ccc1OC1CCCCC1
InChIInChI=1S/C24H26N3O4/c1-2-30-21-15-16(10-11-20(21)31-17-7-4-3-5-8-17)18(12-13-25)23-24(28)22-19(27(23)29)9-6-14-26-22/h6,9-11,14-15,17-18,23H,2-5,7-8,12H2,1H3/q-1
InChIKeyCKENWKQAOWIYAV-UHFFFAOYSA-N
XLogP4.76
TPSA98.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(4-cyclohexyloxy-3-ethoxyphenyl)-3-(1-oxido-3-oxo-2H-pyrrolo[3,2-b]pyridin-2-yl)propanenitrile?
The IUPAC name of 3-(4-cyclohexyloxy-3-ethoxyphenyl)-3-(1-oxido-3-oxo-2H-pyrrolo[3,2-b]pyridin-2-yl)propanenitrile (CID 87908391) is 3-(4-cyclohexyloxy-3-ethoxyphenyl)-3-(1-oxido-3-oxo-2H-pyrrolo[3,2-b]pyridin-2-yl)propanenitrile.
What is the SMILES notation for 3-(4-cyclohexyloxy-3-ethoxyphenyl)-3-(1-oxido-3-oxo-2H-pyrrolo[3,2-b]pyridin-2-yl)propanenitrile?
The canonical SMILES for 3-(4-cyclohexyloxy-3-ethoxyphenyl)-3-(1-oxido-3-oxo-2H-pyrrolo[3,2-b]pyridin-2-yl)propanenitrile is CCOc1cc(C(CC#N)C2C(=O)c3ncccc3N2[O-])ccc1OC1CCCCC1.
What is the InChIKey of 3-(4-cyclohexyloxy-3-ethoxyphenyl)-3-(1-oxido-3-oxo-2H-pyrrolo[3,2-b]pyridin-2-yl)propanenitrile?
The InChIKey is CKENWKQAOWIYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N3O4/c1-2-30-21-15-16(10-11-20(21)31-17-7-4-3-5-8-17)18(12-13-25)23-24(28)22-19(27(23)29)9-6-14-26-22/h6,9-11,14-15,17-18,23H,2-5,7-8,12H2,1H3/q-1.
What are the key properties of 3-(4-cyclohexyloxy-3-ethoxyphenyl)-3-(1-oxido-3-oxo-2H-pyrrolo[3,2-b]pyridin-2-yl)propanenitrile?
3-(4-cyclohexyloxy-3-ethoxyphenyl)-3-(1-oxido-3-oxo-2H-pyrrolo[3,2-b]pyridin-2-yl)propanenitrile has a molecular weight of 420.49 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyclohexyloxy-3-ethoxyphenyl)-3-(1-oxido-3-oxo-2H-pyrrolo[3,2-b]pyridin-2-yl)propanenitrile is sourced from PubChem (CID 87908391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).