3-[1-(3-hydroxypropyl)indol-3-yl]-4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrole-2,5-dione

C22H19N5O3 — CID 155553871

IUPAC3-[1-(3-hydroxypropyl)indol-3-yl]-4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrole-2,5-dione
SMILESCn1nc(C2=C(c3cn(CCCO)c4ccccc34)C(=O)NC2=O)c2cccnc21
InChIInChI=1S/C22H19N5O3/c1-26-20-14(7-4-9-23-20)19(25-26)18-17(21(29)24-22(18)30)15-12-27(10-5-11-28)16-8-3-2-6-13(15)16/h2-4,6-9,12,28H,5,10-11H2,1H3,(H,24,29,30)
InChIKeyMKCXHYXNLXFUEJ-UHFFFAOYSA-N
MW401.43 g/mol
LogP1.87
Rot. Bonds5

About 3-[1-(3-hydroxypropyl)indol-3-yl]-4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrole-2,5-dione

3-[1-(3-hydroxypropyl)indol-3-yl]-4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrole-2,5-dione (PubChem CID 155553871) has the molecular formula C22H19N5O3 and a molecular weight of 401.43 g/mol. Its IUPAC name is 3-[1-(3-hydroxypropyl)indol-3-yl]-4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[1-(3-hydroxypropyl)indol-3-yl]-4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrole-2,5-dione
PubChem CID155553871
Molecular FormulaC22H19N5O3
Molecular Weight401.43 g/mol
Exact Mass401.15
IUPAC Name3-[1-(3-hydroxypropyl)indol-3-yl]-4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrole-2,5-dione
SMILESCn1nc(C2=C(c3cn(CCCO)c4ccccc34)C(=O)NC2=O)c2cccnc21
InChIInChI=1S/C22H19N5O3/c1-26-20-14(7-4-9-23-20)19(25-26)18-17(21(29)24-22(18)30)15-12-27(10-5-11-28)16-8-3-2-6-13(15)16/h2-4,6-9,12,28H,5,10-11H2,1H3,(H,24,29,30)
InChIKeyMKCXHYXNLXFUEJ-UHFFFAOYSA-N
XLogP1.87
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-hydroxypropyl)indol-3-yl]-4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-[1-(3-hydroxypropyl)indol-3-yl]-4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrole-2,5-dione (CID 155553871) is 3-[1-(3-hydroxypropyl)indol-3-yl]-4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[1-(3-hydroxypropyl)indol-3-yl]-4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-[1-(3-hydroxypropyl)indol-3-yl]-4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrole-2,5-dione is Cn1nc(C2=C(c3cn(CCCO)c4ccccc34)C(=O)NC2=O)c2cccnc21.
What is the InChIKey of 3-[1-(3-hydroxypropyl)indol-3-yl]-4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrole-2,5-dione?
The InChIKey is MKCXHYXNLXFUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O3/c1-26-20-14(7-4-9-23-20)19(25-26)18-17(21(29)24-22(18)30)15-12-27(10-5-11-28)16-8-3-2-6-13(15)16/h2-4,6-9,12,28H,5,10-11H2,1H3,(H,24,29,30).
What are the key properties of 3-[1-(3-hydroxypropyl)indol-3-yl]-4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrole-2,5-dione?
3-[1-(3-hydroxypropyl)indol-3-yl]-4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrole-2,5-dione has a molecular weight of 401.43 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-hydroxypropyl)indol-3-yl]-4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 155553871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).