3-[1-[3-(dimethylamino)propyl]indazol-3-yl]-4-(1H-indazol-3-yl)pyrrole-2,5-dione

C23H22N6O2 — CID 10136519

IUPAC3-[1-[3-(dimethylamino)propyl]indazol-3-yl]-4-(1H-indazol-3-yl)pyrrole-2,5-dione
SMILESCN(C)CCCn1nc(C2=C(c3n[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C23H22N6O2/c1-28(2)12-7-13-29-17-11-6-4-9-15(17)21(27-29)19-18(22(30)24-23(19)31)20-14-8-3-5-10-16(14)25-26-20/h3-6,8-11H,7,12-13H2,1-2H3,(H,25,26)(H,24,30,31)
InChIKeyFWEPPBPBJKKQKQ-UHFFFAOYSA-N
MW414.47 g/mol
LogP2.43
Rot. Bonds6

About 3-[1-[3-(dimethylamino)propyl]indazol-3-yl]-4-(1H-indazol-3-yl)pyrrole-2,5-dione

3-[1-[3-(dimethylamino)propyl]indazol-3-yl]-4-(1H-indazol-3-yl)pyrrole-2,5-dione (PubChem CID 10136519) has the molecular formula C23H22N6O2 and a molecular weight of 414.47 g/mol. Its IUPAC name is 3-[1-[3-(dimethylamino)propyl]indazol-3-yl]-4-(1H-indazol-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[1-[3-(dimethylamino)propyl]indazol-3-yl]-4-(1H-indazol-3-yl)pyrrole-2,5-dione
PubChem CID10136519
Molecular FormulaC23H22N6O2
Molecular Weight414.47 g/mol
Exact Mass414.18
IUPAC Name3-[1-[3-(dimethylamino)propyl]indazol-3-yl]-4-(1H-indazol-3-yl)pyrrole-2,5-dione
SMILESCN(C)CCCn1nc(C2=C(c3n[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C23H22N6O2/c1-28(2)12-7-13-29-17-11-6-4-9-15(17)21(27-29)19-18(22(30)24-23(19)31)20-14-8-3-5-10-16(14)25-26-20/h3-6,8-11H,7,12-13H2,1-2H3,(H,25,26)(H,24,30,31)
InChIKeyFWEPPBPBJKKQKQ-UHFFFAOYSA-N
XLogP2.43
TPSA95.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 52.43
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-(dimethylamino)propyl]indazol-3-yl]-4-(1H-indazol-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-[1-[3-(dimethylamino)propyl]indazol-3-yl]-4-(1H-indazol-3-yl)pyrrole-2,5-dione (CID 10136519) is 3-[1-[3-(dimethylamino)propyl]indazol-3-yl]-4-(1H-indazol-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[1-[3-(dimethylamino)propyl]indazol-3-yl]-4-(1H-indazol-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-[1-[3-(dimethylamino)propyl]indazol-3-yl]-4-(1H-indazol-3-yl)pyrrole-2,5-dione is CN(C)CCCn1nc(C2=C(c3n[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21.
What is the InChIKey of 3-[1-[3-(dimethylamino)propyl]indazol-3-yl]-4-(1H-indazol-3-yl)pyrrole-2,5-dione?
The InChIKey is FWEPPBPBJKKQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O2/c1-28(2)12-7-13-29-17-11-6-4-9-15(17)21(27-29)19-18(22(30)24-23(19)31)20-14-8-3-5-10-16(14)25-26-20/h3-6,8-11H,7,12-13H2,1-2H3,(H,25,26)(H,24,30,31).
What are the key properties of 3-[1-[3-(dimethylamino)propyl]indazol-3-yl]-4-(1H-indazol-3-yl)pyrrole-2,5-dione?
3-[1-[3-(dimethylamino)propyl]indazol-3-yl]-4-(1H-indazol-3-yl)pyrrole-2,5-dione has a molecular weight of 414.47 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(dimethylamino)propyl]indazol-3-yl]-4-(1H-indazol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 10136519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).