3-[1-[2-(dimethylamino)ethyl]-4-fluoroindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione

C24H21FN4O2 — CID 22410454

IUPAC3-[1-[2-(dimethylamino)ethyl]-4-fluoroindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
SMILESCN(C)CCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2c(F)cccc21
InChIInChI=1S/C24H21FN4O2/c1-28(2)10-11-29-13-16(20-17(25)7-5-9-19(20)29)22-21(23(30)27-24(22)31)15-12-26-18-8-4-3-6-14(15)18/h3-9,12-13,26H,10-11H2,1-2H3,(H,27,30,31)
InChIKeyQIVCIMBJLBVWTQ-UHFFFAOYSA-N
MW416.46 g/mol
LogP3.39
Rot. Bonds5

About 3-[1-[2-(dimethylamino)ethyl]-4-fluoroindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione

3-[1-[2-(dimethylamino)ethyl]-4-fluoroindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione (PubChem CID 22410454) has the molecular formula C24H21FN4O2 and a molecular weight of 416.46 g/mol. Its IUPAC name is 3-[1-[2-(dimethylamino)ethyl]-4-fluoroindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[1-[2-(dimethylamino)ethyl]-4-fluoroindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
PubChem CID22410454
Molecular FormulaC24H21FN4O2
Molecular Weight416.46 g/mol
Exact Mass416.16
IUPAC Name3-[1-[2-(dimethylamino)ethyl]-4-fluoroindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
SMILESCN(C)CCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2c(F)cccc21
InChIInChI=1S/C24H21FN4O2/c1-28(2)10-11-29-13-16(20-17(25)7-5-9-19(20)29)22-21(23(30)27-24(22)31)15-12-26-18-8-4-3-6-14(15)18/h3-9,12-13,26H,10-11H2,1-2H3,(H,27,30,31)
InChIKeyQIVCIMBJLBVWTQ-UHFFFAOYSA-N
XLogP3.39
TPSA70.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-(dimethylamino)ethyl]-4-fluoroindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-[1-[2-(dimethylamino)ethyl]-4-fluoroindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione (CID 22410454) is 3-[1-[2-(dimethylamino)ethyl]-4-fluoroindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[1-[2-(dimethylamino)ethyl]-4-fluoroindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-[1-[2-(dimethylamino)ethyl]-4-fluoroindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione is CN(C)CCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2c(F)cccc21.
What is the InChIKey of 3-[1-[2-(dimethylamino)ethyl]-4-fluoroindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione?
The InChIKey is QIVCIMBJLBVWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O2/c1-28(2)10-11-29-13-16(20-17(25)7-5-9-19(20)29)22-21(23(30)27-24(22)31)15-12-26-18-8-4-3-6-14(15)18/h3-9,12-13,26H,10-11H2,1-2H3,(H,27,30,31).
What are the key properties of 3-[1-[2-(dimethylamino)ethyl]-4-fluoroindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione?
3-[1-[2-(dimethylamino)ethyl]-4-fluoroindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione has a molecular weight of 416.46 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(dimethylamino)ethyl]-4-fluoroindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 22410454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).