3-[1-(3-morpholin-4-ylpropyl)indazol-3-yl]-4-(1-pyridin-3-ylindol-3-yl)pyrrole-2,5-dione

C31H28N6O3 — CID 10165468

IUPAC3-[1-(3-morpholin-4-ylpropyl)indazol-3-yl]-4-(1-pyridin-3-ylindol-3-yl)pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2nn(CCCN3CCOCC3)c3ccccc23)=C1c1cn(-c2cccnc2)c2ccccc12
InChIInChI=1S/C31H28N6O3/c38-30-27(24-20-36(21-7-5-12-32-19-21)25-10-3-1-8-22(24)25)28(31(39)33-30)29-23-9-2-4-11-26(23)37(34-29)14-6-13-35-15-17-40-18-16-35/h1-5,7-12,19-20H,6,13-18H2,(H,33,38,39)
InChIKeyLYCYLUPGORIQJY-UHFFFAOYSA-N
MW532.60 g/mol
LogP3.66
Rot. Bonds7

About 3-[1-(3-morpholin-4-ylpropyl)indazol-3-yl]-4-(1-pyridin-3-ylindol-3-yl)pyrrole-2,5-dione

3-[1-(3-morpholin-4-ylpropyl)indazol-3-yl]-4-(1-pyridin-3-ylindol-3-yl)pyrrole-2,5-dione (PubChem CID 10165468) has the molecular formula C31H28N6O3 and a molecular weight of 532.60 g/mol. Its IUPAC name is 3-[1-(3-morpholin-4-ylpropyl)indazol-3-yl]-4-(1-pyridin-3-ylindol-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[1-(3-morpholin-4-ylpropyl)indazol-3-yl]-4-(1-pyridin-3-ylindol-3-yl)pyrrole-2,5-dione
PubChem CID10165468
Molecular FormulaC31H28N6O3
Molecular Weight532.60 g/mol
Exact Mass532.22
IUPAC Name3-[1-(3-morpholin-4-ylpropyl)indazol-3-yl]-4-(1-pyridin-3-ylindol-3-yl)pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2nn(CCCN3CCOCC3)c3ccccc23)=C1c1cn(-c2cccnc2)c2ccccc12
InChIInChI=1S/C31H28N6O3/c38-30-27(24-20-36(21-7-5-12-32-19-21)25-10-3-1-8-22(24)25)28(31(39)33-30)29-23-9-2-4-11-26(23)37(34-29)14-6-13-35-15-17-40-18-16-35/h1-5,7-12,19-20H,6,13-18H2,(H,33,38,39)
InChIKeyLYCYLUPGORIQJY-UHFFFAOYSA-N
XLogP3.66
TPSA94.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.60
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-morpholin-4-ylpropyl)indazol-3-yl]-4-(1-pyridin-3-ylindol-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-[1-(3-morpholin-4-ylpropyl)indazol-3-yl]-4-(1-pyridin-3-ylindol-3-yl)pyrrole-2,5-dione (CID 10165468) is 3-[1-(3-morpholin-4-ylpropyl)indazol-3-yl]-4-(1-pyridin-3-ylindol-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[1-(3-morpholin-4-ylpropyl)indazol-3-yl]-4-(1-pyridin-3-ylindol-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-[1-(3-morpholin-4-ylpropyl)indazol-3-yl]-4-(1-pyridin-3-ylindol-3-yl)pyrrole-2,5-dione is O=C1NC(=O)C(c2nn(CCCN3CCOCC3)c3ccccc23)=C1c1cn(-c2cccnc2)c2ccccc12.
What is the InChIKey of 3-[1-(3-morpholin-4-ylpropyl)indazol-3-yl]-4-(1-pyridin-3-ylindol-3-yl)pyrrole-2,5-dione?
The InChIKey is LYCYLUPGORIQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N6O3/c38-30-27(24-20-36(21-7-5-12-32-19-21)25-10-3-1-8-22(24)25)28(31(39)33-30)29-23-9-2-4-11-26(23)37(34-29)14-6-13-35-15-17-40-18-16-35/h1-5,7-12,19-20H,6,13-18H2,(H,33,38,39).
What are the key properties of 3-[1-(3-morpholin-4-ylpropyl)indazol-3-yl]-4-(1-pyridin-3-ylindol-3-yl)pyrrole-2,5-dione?
3-[1-(3-morpholin-4-ylpropyl)indazol-3-yl]-4-(1-pyridin-3-ylindol-3-yl)pyrrole-2,5-dione has a molecular weight of 532.60 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-morpholin-4-ylpropyl)indazol-3-yl]-4-(1-pyridin-3-ylindol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 10165468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).