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

C21H20N4O3 — CID 10248940

IUPAC3-[1-(3-aminopropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(2-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccccc1C1=C(c2cn(CCCN)c3ncccc23)C(=O)NC1=O
InChIInChI=1S/C21H20N4O3/c1-28-16-8-3-2-6-14(16)17-18(21(27)24-20(17)26)15-12-25(11-5-9-22)19-13(15)7-4-10-23-19/h2-4,6-8,10,12H,5,9,11,22H2,1H3,(H,24,26,27)
InChIKeyJSHYUYIZSJJCKS-UHFFFAOYSA-N
MW376.42 g/mol
LogP1.96
Rot. Bonds6

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

3-[1-(3-aminopropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(2-methoxyphenyl)pyrrole-2,5-dione (PubChem CID 10248940) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is 3-[1-(3-aminopropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(2-methoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[1-(3-aminopropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(2-methoxyphenyl)pyrrole-2,5-dione
PubChem CID10248940
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name3-[1-(3-aminopropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(2-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccccc1C1=C(c2cn(CCCN)c3ncccc23)C(=O)NC1=O
InChIInChI=1S/C21H20N4O3/c1-28-16-8-3-2-6-14(16)17-18(21(27)24-20(17)26)15-12-25(11-5-9-22)19-13(15)7-4-10-23-19/h2-4,6-8,10,12H,5,9,11,22H2,1H3,(H,24,26,27)
InChIKeyJSHYUYIZSJJCKS-UHFFFAOYSA-N
XLogP1.96
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 51.96
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-[1-(3-aminopropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-[1-(3-aminopropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(2-methoxyphenyl)pyrrole-2,5-dione (CID 10248940) is 3-[1-(3-aminopropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(2-methoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[1-(3-aminopropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[1-(3-aminopropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(2-methoxyphenyl)pyrrole-2,5-dione is COc1ccccc1C1=C(c2cn(CCCN)c3ncccc23)C(=O)NC1=O.
What is the InChIKey of 3-[1-(3-aminopropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The InChIKey is JSHYUYIZSJJCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-28-16-8-3-2-6-14(16)17-18(21(27)24-20(17)26)15-12-25(11-5-9-22)19-13(15)7-4-10-23-19/h2-4,6-8,10,12H,5,9,11,22H2,1H3,(H,24,26,27).
What are the key properties of 3-[1-(3-aminopropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(2-methoxyphenyl)pyrrole-2,5-dione?
3-[1-(3-aminopropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(2-methoxyphenyl)pyrrole-2,5-dione has a molecular weight of 376.42 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-aminopropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(2-methoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 10248940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).