3-(1-methylindol-3-yl)-4-[1-(4-morpholin-4-ylbutyl)pyrazolo[5,4-b]pyridin-3-yl]pyrrole-2,5-dione

C27H28N6O3 — CID 72708790

IUPAC3-(1-methylindol-3-yl)-4-[1-(4-morpholin-4-ylbutyl)pyrazolo[5,4-b]pyridin-3-yl]pyrrole-2,5-dione
SMILESCn1cc(C2=C(c3nn(CCCCN4CCOCC4)c4ncccc34)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C27H28N6O3/c1-31-17-20(18-7-2-3-9-21(18)31)22-23(27(35)29-26(22)34)24-19-8-6-10-28-25(19)33(30-24)12-5-4-11-32-13-15-36-16-14-32/h2-3,6-10,17H,4-5,11-16H2,1H3,(H,29,34,35)
InChIKeyLSDXOZDAYQCMIO-UHFFFAOYSA-N
MW484.56 g/mol
LogP2.60
Rot. Bonds7

About 3-(1-methylindol-3-yl)-4-[1-(4-morpholin-4-ylbutyl)pyrazolo[5,4-b]pyridin-3-yl]pyrrole-2,5-dione

3-(1-methylindol-3-yl)-4-[1-(4-morpholin-4-ylbutyl)pyrazolo[5,4-b]pyridin-3-yl]pyrrole-2,5-dione (PubChem CID 72708790) has the molecular formula C27H28N6O3 and a molecular weight of 484.56 g/mol. Its IUPAC name is 3-(1-methylindol-3-yl)-4-[1-(4-morpholin-4-ylbutyl)pyrazolo[5,4-b]pyridin-3-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(1-methylindol-3-yl)-4-[1-(4-morpholin-4-ylbutyl)pyrazolo[5,4-b]pyridin-3-yl]pyrrole-2,5-dione
PubChem CID72708790
Molecular FormulaC27H28N6O3
Molecular Weight484.56 g/mol
Exact Mass484.22
IUPAC Name3-(1-methylindol-3-yl)-4-[1-(4-morpholin-4-ylbutyl)pyrazolo[5,4-b]pyridin-3-yl]pyrrole-2,5-dione
SMILESCn1cc(C2=C(c3nn(CCCCN4CCOCC4)c4ncccc34)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C27H28N6O3/c1-31-17-20(18-7-2-3-9-21(18)31)22-23(27(35)29-26(22)34)24-19-8-6-10-28-25(19)33(30-24)12-5-4-11-32-13-15-36-16-14-32/h2-3,6-10,17H,4-5,11-16H2,1H3,(H,29,34,35)
InChIKeyLSDXOZDAYQCMIO-UHFFFAOYSA-N
XLogP2.60
TPSA94.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylindol-3-yl)-4-[1-(4-morpholin-4-ylbutyl)pyrazolo[5,4-b]pyridin-3-yl]pyrrole-2,5-dione?
The IUPAC name of 3-(1-methylindol-3-yl)-4-[1-(4-morpholin-4-ylbutyl)pyrazolo[5,4-b]pyridin-3-yl]pyrrole-2,5-dione (CID 72708790) is 3-(1-methylindol-3-yl)-4-[1-(4-morpholin-4-ylbutyl)pyrazolo[5,4-b]pyridin-3-yl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(1-methylindol-3-yl)-4-[1-(4-morpholin-4-ylbutyl)pyrazolo[5,4-b]pyridin-3-yl]pyrrole-2,5-dione?
The canonical SMILES for 3-(1-methylindol-3-yl)-4-[1-(4-morpholin-4-ylbutyl)pyrazolo[5,4-b]pyridin-3-yl]pyrrole-2,5-dione is Cn1cc(C2=C(c3nn(CCCCN4CCOCC4)c4ncccc34)C(=O)NC2=O)c2ccccc21.
What is the InChIKey of 3-(1-methylindol-3-yl)-4-[1-(4-morpholin-4-ylbutyl)pyrazolo[5,4-b]pyridin-3-yl]pyrrole-2,5-dione?
The InChIKey is LSDXOZDAYQCMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O3/c1-31-17-20(18-7-2-3-9-21(18)31)22-23(27(35)29-26(22)34)24-19-8-6-10-28-25(19)33(30-24)12-5-4-11-32-13-15-36-16-14-32/h2-3,6-10,17H,4-5,11-16H2,1H3,(H,29,34,35).
What are the key properties of 3-(1-methylindol-3-yl)-4-[1-(4-morpholin-4-ylbutyl)pyrazolo[5,4-b]pyridin-3-yl]pyrrole-2,5-dione?
3-(1-methylindol-3-yl)-4-[1-(4-morpholin-4-ylbutyl)pyrazolo[5,4-b]pyridin-3-yl]pyrrole-2,5-dione has a molecular weight of 484.56 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylindol-3-yl)-4-[1-(4-morpholin-4-ylbutyl)pyrazolo[5,4-b]pyridin-3-yl]pyrrole-2,5-dione is sourced from PubChem (CID 72708790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).