3-[1-[4-(dimethylamino)butyl]indol-3-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione

C24H24N4O2S — CID 67240694

IUPAC3-[1-[4-(dimethylamino)butyl]indol-3-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione
SMILESCN(C)CCCCn1cc(C2=C(c3c[nH]c4sccc34)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C24H24N4O2S/c1-27(2)10-5-6-11-28-14-18(15-7-3-4-8-19(15)28)21-20(22(29)26-23(21)30)17-13-25-24-16(17)9-12-31-24/h3-4,7-9,12-14,25H,5-6,10-11H2,1-2H3,(H,26,29,30)
InChIKeyAICNGDPVHQBEIZ-UHFFFAOYSA-N
MW432.55 g/mol
LogP4.09
Rot. Bonds7

About 3-[1-[4-(dimethylamino)butyl]indol-3-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione

3-[1-[4-(dimethylamino)butyl]indol-3-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione (PubChem CID 67240694) has the molecular formula C24H24N4O2S and a molecular weight of 432.55 g/mol. Its IUPAC name is 3-[1-[4-(dimethylamino)butyl]indol-3-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[1-[4-(dimethylamino)butyl]indol-3-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione
PubChem CID67240694
Molecular FormulaC24H24N4O2S
Molecular Weight432.55 g/mol
Exact Mass432.16
IUPAC Name3-[1-[4-(dimethylamino)butyl]indol-3-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione
SMILESCN(C)CCCCn1cc(C2=C(c3c[nH]c4sccc34)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C24H24N4O2S/c1-27(2)10-5-6-11-28-14-18(15-7-3-4-8-19(15)28)21-20(22(29)26-23(21)30)17-13-25-24-16(17)9-12-31-24/h3-4,7-9,12-14,25H,5-6,10-11H2,1-2H3,(H,26,29,30)
InChIKeyAICNGDPVHQBEIZ-UHFFFAOYSA-N
XLogP4.09
TPSA70.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[1-[4-(dimethylamino)butyl]indol-3-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione?
The IUPAC name of 3-[1-[4-(dimethylamino)butyl]indol-3-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione (CID 67240694) is 3-[1-[4-(dimethylamino)butyl]indol-3-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[1-[4-(dimethylamino)butyl]indol-3-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-[1-[4-(dimethylamino)butyl]indol-3-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione is CN(C)CCCCn1cc(C2=C(c3c[nH]c4sccc34)C(=O)NC2=O)c2ccccc21.
What is the InChIKey of 3-[1-[4-(dimethylamino)butyl]indol-3-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione?
The InChIKey is AICNGDPVHQBEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2S/c1-27(2)10-5-6-11-28-14-18(15-7-3-4-8-19(15)28)21-20(22(29)26-23(21)30)17-13-25-24-16(17)9-12-31-24/h3-4,7-9,12-14,25H,5-6,10-11H2,1-2H3,(H,26,29,30).
What are the key properties of 3-[1-[4-(dimethylamino)butyl]indol-3-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione?
3-[1-[4-(dimethylamino)butyl]indol-3-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione has a molecular weight of 432.55 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(dimethylamino)butyl]indol-3-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione is sourced from PubChem (CID 67240694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).