3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione

C20H17N3O5 — CID 42611245

IUPAC3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione
SMILESCOc1cc(C2=C(c3c[nH]c4ncccc34)C(=O)NC2=O)cc(OC)c1OC
InChIInChI=1S/C20H17N3O5/c1-26-13-7-10(8-14(27-2)17(13)28-3)15-16(20(25)23-19(15)24)12-9-22-18-11(12)5-4-6-21-18/h4-9H,1-3H3,(H,21,22)(H,23,24,25)
InChIKeyZCUUBSJCFFWOOY-UHFFFAOYSA-N
MW379.37 g/mol
LogP2.16
Rot. Bonds5

About 3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione

3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione (PubChem CID 42611245) has the molecular formula C20H17N3O5 and a molecular weight of 379.37 g/mol. Its IUPAC name is 3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione
PubChem CID42611245
Molecular FormulaC20H17N3O5
Molecular Weight379.37 g/mol
Exact Mass379.12
IUPAC Name3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione
SMILESCOc1cc(C2=C(c3c[nH]c4ncccc34)C(=O)NC2=O)cc(OC)c1OC
InChIInChI=1S/C20H17N3O5/c1-26-13-7-10(8-14(27-2)17(13)28-3)15-16(20(25)23-19(15)24)12-9-22-18-11(12)5-4-6-21-18/h4-9H,1-3H3,(H,21,22)(H,23,24,25)
InChIKeyZCUUBSJCFFWOOY-UHFFFAOYSA-N
XLogP2.16
TPSA102.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione (CID 42611245) is 3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione is COc1cc(C2=C(c3c[nH]c4ncccc34)C(=O)NC2=O)cc(OC)c1OC.
What is the InChIKey of 3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione?
The InChIKey is ZCUUBSJCFFWOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O5/c1-26-13-7-10(8-14(27-2)17(13)28-3)15-16(20(25)23-19(15)24)12-9-22-18-11(12)5-4-6-21-18/h4-9H,1-3H3,(H,21,22)(H,23,24,25).
What are the key properties of 3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione?
3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione has a molecular weight of 379.37 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 42611245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).