3-(5-chloro-1-methylindol-3-yl)-4-[1-[3-(methylamino)propyl]indazol-3-yl]pyrrole-2,5-dione

C24H22ClN5O2 — CID 10160925

IUPAC3-(5-chloro-1-methylindol-3-yl)-4-[1-[3-(methylamino)propyl]indazol-3-yl]pyrrole-2,5-dione
SMILESCNCCCn1nc(C2=C(c3cn(C)c4ccc(Cl)cc34)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C24H22ClN5O2/c1-26-10-5-11-30-19-7-4-3-6-15(19)22(28-30)21-20(23(31)27-24(21)32)17-13-29(2)18-9-8-14(25)12-16(17)18/h3-4,6-9,12-13,26H,5,10-11H2,1-2H3,(H,27,31,32)
InChIKeyVKNWYLAGCRUISQ-UHFFFAOYSA-N
MW447.93 g/mol
LogP3.36
Rot. Bonds6

About 3-(5-chloro-1-methylindol-3-yl)-4-[1-[3-(methylamino)propyl]indazol-3-yl]pyrrole-2,5-dione

3-(5-chloro-1-methylindol-3-yl)-4-[1-[3-(methylamino)propyl]indazol-3-yl]pyrrole-2,5-dione (PubChem CID 10160925) has the molecular formula C24H22ClN5O2 and a molecular weight of 447.93 g/mol. Its IUPAC name is 3-(5-chloro-1-methylindol-3-yl)-4-[1-[3-(methylamino)propyl]indazol-3-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(5-chloro-1-methylindol-3-yl)-4-[1-[3-(methylamino)propyl]indazol-3-yl]pyrrole-2,5-dione
PubChem CID10160925
Molecular FormulaC24H22ClN5O2
Molecular Weight447.93 g/mol
Exact Mass447.15
IUPAC Name3-(5-chloro-1-methylindol-3-yl)-4-[1-[3-(methylamino)propyl]indazol-3-yl]pyrrole-2,5-dione
SMILESCNCCCn1nc(C2=C(c3cn(C)c4ccc(Cl)cc34)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C24H22ClN5O2/c1-26-10-5-11-30-19-7-4-3-6-15(19)22(28-30)21-20(23(31)27-24(21)32)17-13-29(2)18-9-8-14(25)12-16(17)18/h3-4,6-9,12-13,26H,5,10-11H2,1-2H3,(H,27,31,32)
InChIKeyVKNWYLAGCRUISQ-UHFFFAOYSA-N
XLogP3.36
TPSA80.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.93
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(5-chloro-1-methylindol-3-yl)-4-[1-[3-(methylamino)propyl]indazol-3-yl]pyrrole-2,5-dione?
The IUPAC name of 3-(5-chloro-1-methylindol-3-yl)-4-[1-[3-(methylamino)propyl]indazol-3-yl]pyrrole-2,5-dione (CID 10160925) is 3-(5-chloro-1-methylindol-3-yl)-4-[1-[3-(methylamino)propyl]indazol-3-yl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(5-chloro-1-methylindol-3-yl)-4-[1-[3-(methylamino)propyl]indazol-3-yl]pyrrole-2,5-dione?
The canonical SMILES for 3-(5-chloro-1-methylindol-3-yl)-4-[1-[3-(methylamino)propyl]indazol-3-yl]pyrrole-2,5-dione is CNCCCn1nc(C2=C(c3cn(C)c4ccc(Cl)cc34)C(=O)NC2=O)c2ccccc21.
What is the InChIKey of 3-(5-chloro-1-methylindol-3-yl)-4-[1-[3-(methylamino)propyl]indazol-3-yl]pyrrole-2,5-dione?
The InChIKey is VKNWYLAGCRUISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O2/c1-26-10-5-11-30-19-7-4-3-6-15(19)22(28-30)21-20(23(31)27-24(21)32)17-13-29(2)18-9-8-14(25)12-16(17)18/h3-4,6-9,12-13,26H,5,10-11H2,1-2H3,(H,27,31,32).
What are the key properties of 3-(5-chloro-1-methylindol-3-yl)-4-[1-[3-(methylamino)propyl]indazol-3-yl]pyrrole-2,5-dione?
3-(5-chloro-1-methylindol-3-yl)-4-[1-[3-(methylamino)propyl]indazol-3-yl]pyrrole-2,5-dione has a molecular weight of 447.93 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-1-methylindol-3-yl)-4-[1-[3-(methylamino)propyl]indazol-3-yl]pyrrole-2,5-dione is sourced from PubChem (CID 10160925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).