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

C25H23N3O2S — CID 10477747

IUPAC3-(1-benzothiophen-3-yl)-4-[1-[3-(dimethylamino)propyl]indol-3-yl]pyrrole-2,5-dione
SMILESCN(C)CCCn1cc(C2=C(c3csc4ccccc34)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C25H23N3O2S/c1-27(2)12-7-13-28-14-18(16-8-3-5-10-20(16)28)22-23(25(30)26-24(22)29)19-15-31-21-11-6-4-9-17(19)21/h3-6,8-11,14-15H,7,12-13H2,1-2H3,(H,26,29,30)
InChIKeyXRZURBBBXNHUNO-UHFFFAOYSA-N
MW429.55 g/mol
LogP4.37
Rot. Bonds6

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

3-(1-benzothiophen-3-yl)-4-[1-[3-(dimethylamino)propyl]indol-3-yl]pyrrole-2,5-dione (PubChem CID 10477747) has the molecular formula C25H23N3O2S and a molecular weight of 429.55 g/mol. Its IUPAC name is 3-(1-benzothiophen-3-yl)-4-[1-[3-(dimethylamino)propyl]indol-3-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(1-benzothiophen-3-yl)-4-[1-[3-(dimethylamino)propyl]indol-3-yl]pyrrole-2,5-dione
PubChem CID10477747
Molecular FormulaC25H23N3O2S
Molecular Weight429.55 g/mol
Exact Mass429.15
IUPAC Name3-(1-benzothiophen-3-yl)-4-[1-[3-(dimethylamino)propyl]indol-3-yl]pyrrole-2,5-dione
SMILESCN(C)CCCn1cc(C2=C(c3csc4ccccc34)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C25H23N3O2S/c1-27(2)12-7-13-28-14-18(16-8-3-5-10-20(16)28)22-23(25(30)26-24(22)29)19-15-31-21-11-6-4-9-17(19)21/h3-6,8-11,14-15H,7,12-13H2,1-2H3,(H,26,29,30)
InChIKeyXRZURBBBXNHUNO-UHFFFAOYSA-N
XLogP4.37
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-benzothiophen-3-yl)-4-[1-[3-(dimethylamino)propyl]indol-3-yl]pyrrole-2,5-dione?
The IUPAC name of 3-(1-benzothiophen-3-yl)-4-[1-[3-(dimethylamino)propyl]indol-3-yl]pyrrole-2,5-dione (CID 10477747) is 3-(1-benzothiophen-3-yl)-4-[1-[3-(dimethylamino)propyl]indol-3-yl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(1-benzothiophen-3-yl)-4-[1-[3-(dimethylamino)propyl]indol-3-yl]pyrrole-2,5-dione?
The canonical SMILES for 3-(1-benzothiophen-3-yl)-4-[1-[3-(dimethylamino)propyl]indol-3-yl]pyrrole-2,5-dione is CN(C)CCCn1cc(C2=C(c3csc4ccccc34)C(=O)NC2=O)c2ccccc21.
What is the InChIKey of 3-(1-benzothiophen-3-yl)-4-[1-[3-(dimethylamino)propyl]indol-3-yl]pyrrole-2,5-dione?
The InChIKey is XRZURBBBXNHUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2S/c1-27(2)12-7-13-28-14-18(16-8-3-5-10-20(16)28)22-23(25(30)26-24(22)29)19-15-31-21-11-6-4-9-17(19)21/h3-6,8-11,14-15H,7,12-13H2,1-2H3,(H,26,29,30).
What are the key properties of 3-(1-benzothiophen-3-yl)-4-[1-[3-(dimethylamino)propyl]indol-3-yl]pyrrole-2,5-dione?
3-(1-benzothiophen-3-yl)-4-[1-[3-(dimethylamino)propyl]indol-3-yl]pyrrole-2,5-dione has a molecular weight of 429.55 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-3-yl)-4-[1-[3-(dimethylamino)propyl]indol-3-yl]pyrrole-2,5-dione is sourced from PubChem (CID 10477747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).