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

C29H25BrN6O2 — CID 22591959

IUPAC3-[1-(5-bromo-2-pyridinyl)indol-3-yl]-4-[1-[3-(dimethylamino)propyl]indazol-3-yl]pyrrole-2,5-dione
SMILESCN(C)CCCn1nc(C2=C(c3cn(-c4ccc(Br)cn4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C29H25BrN6O2/c1-34(2)14-7-15-36-23-11-6-4-9-20(23)27(33-36)26-25(28(37)32-29(26)38)21-17-35(22-10-5-3-8-19(21)22)24-13-12-18(30)16-31-24/h3-6,8-13,16-17H,7,14-15H2,1-2H3,(H,32,37,38)
InChIKeyAVSUAGFEIAFFLN-UHFFFAOYSA-N
MW569.46 g/mol
LogP4.66
Rot. Bonds7

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

3-[1-(5-bromo-2-pyridinyl)indol-3-yl]-4-[1-[3-(dimethylamino)propyl]indazol-3-yl]pyrrole-2,5-dione (PubChem CID 22591959) has the molecular formula C29H25BrN6O2 and a molecular weight of 569.46 g/mol. Its IUPAC name is 3-[1-(5-bromo-2-pyridinyl)indol-3-yl]-4-[1-[3-(dimethylamino)propyl]indazol-3-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[1-(5-bromo-2-pyridinyl)indol-3-yl]-4-[1-[3-(dimethylamino)propyl]indazol-3-yl]pyrrole-2,5-dione
PubChem CID22591959
Molecular FormulaC29H25BrN6O2
Molecular Weight569.46 g/mol
Exact Mass568.12
IUPAC Name3-[1-(5-bromo-2-pyridinyl)indol-3-yl]-4-[1-[3-(dimethylamino)propyl]indazol-3-yl]pyrrole-2,5-dione
SMILESCN(C)CCCn1nc(C2=C(c3cn(-c4ccc(Br)cn4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C29H25BrN6O2/c1-34(2)14-7-15-36-23-11-6-4-9-20(23)27(33-36)26-25(28(37)32-29(26)38)21-17-35(22-10-5-3-8-19(21)22)24-13-12-18(30)16-31-24/h3-6,8-13,16-17H,7,14-15H2,1-2H3,(H,32,37,38)
InChIKeyAVSUAGFEIAFFLN-UHFFFAOYSA-N
XLogP4.66
TPSA85.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.46
LogP ≤ 54.66
H-Bond Donors ≤ 51
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-(5-bromo-2-pyridinyl)indol-3-yl]-4-[1-[3-(dimethylamino)propyl]indazol-3-yl]pyrrole-2,5-dione?
The IUPAC name of 3-[1-(5-bromo-2-pyridinyl)indol-3-yl]-4-[1-[3-(dimethylamino)propyl]indazol-3-yl]pyrrole-2,5-dione (CID 22591959) is 3-[1-(5-bromo-2-pyridinyl)indol-3-yl]-4-[1-[3-(dimethylamino)propyl]indazol-3-yl]pyrrole-2,5-dione.
What is the SMILES notation for 3-[1-(5-bromo-2-pyridinyl)indol-3-yl]-4-[1-[3-(dimethylamino)propyl]indazol-3-yl]pyrrole-2,5-dione?
The canonical SMILES for 3-[1-(5-bromo-2-pyridinyl)indol-3-yl]-4-[1-[3-(dimethylamino)propyl]indazol-3-yl]pyrrole-2,5-dione is CN(C)CCCn1nc(C2=C(c3cn(-c4ccc(Br)cn4)c4ccccc34)C(=O)NC2=O)c2ccccc21.
What is the InChIKey of 3-[1-(5-bromo-2-pyridinyl)indol-3-yl]-4-[1-[3-(dimethylamino)propyl]indazol-3-yl]pyrrole-2,5-dione?
The InChIKey is AVSUAGFEIAFFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25BrN6O2/c1-34(2)14-7-15-36-23-11-6-4-9-20(23)27(33-36)26-25(28(37)32-29(26)38)21-17-35(22-10-5-3-8-19(21)22)24-13-12-18(30)16-31-24/h3-6,8-13,16-17H,7,14-15H2,1-2H3,(H,32,37,38).
What are the key properties of 3-[1-(5-bromo-2-pyridinyl)indol-3-yl]-4-[1-[3-(dimethylamino)propyl]indazol-3-yl]pyrrole-2,5-dione?
3-[1-(5-bromo-2-pyridinyl)indol-3-yl]-4-[1-[3-(dimethylamino)propyl]indazol-3-yl]pyrrole-2,5-dione has a molecular weight of 569.46 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-bromo-2-pyridinyl)indol-3-yl]-4-[1-[3-(dimethylamino)propyl]indazol-3-yl]pyrrole-2,5-dione is sourced from PubChem (CID 22591959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).