3-(5-chloro-1-benzothiophen-3-yl)-4-[1-[3-[methyl(prop-2-enyl)amino]propyl]indol-3-yl]pyrrole-2,5-dione

C27H24ClN3O2S — CID 11755295

IUPAC3-(5-chloro-1-benzothiophen-3-yl)-4-[1-[3-[methyl(prop-2-enyl)amino]propyl]indol-3-yl]pyrrole-2,5-dione
SMILESC=CCN(C)CCCn1cc(C2=C(c3csc4ccc(Cl)cc34)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C27H24ClN3O2S/c1-3-11-30(2)12-6-13-31-15-20(18-7-4-5-8-22(18)31)24-25(27(33)29-26(24)32)21-16-34-23-10-9-17(28)14-19(21)23/h3-5,7-10,14-16H,1,6,11-13H2,2H3,(H,29,32,33)
InChIKeyAYEIAQCHJDMMSU-UHFFFAOYSA-N
MW490.03 g/mol
LogP5.58
Rot. Bonds8

About 3-(5-chloro-1-benzothiophen-3-yl)-4-[1-[3-[methyl(prop-2-enyl)amino]propyl]indol-3-yl]pyrrole-2,5-dione

3-(5-chloro-1-benzothiophen-3-yl)-4-[1-[3-[methyl(prop-2-enyl)amino]propyl]indol-3-yl]pyrrole-2,5-dione (PubChem CID 11755295) has the molecular formula C27H24ClN3O2S and a molecular weight of 490.03 g/mol. Its IUPAC name is 3-(5-chloro-1-benzothiophen-3-yl)-4-[1-[3-[methyl(prop-2-enyl)amino]propyl]indol-3-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(5-chloro-1-benzothiophen-3-yl)-4-[1-[3-[methyl(prop-2-enyl)amino]propyl]indol-3-yl]pyrrole-2,5-dione
PubChem CID11755295
Molecular FormulaC27H24ClN3O2S
Molecular Weight490.03 g/mol
Exact Mass489.13
IUPAC Name3-(5-chloro-1-benzothiophen-3-yl)-4-[1-[3-[methyl(prop-2-enyl)amino]propyl]indol-3-yl]pyrrole-2,5-dione
SMILESC=CCN(C)CCCn1cc(C2=C(c3csc4ccc(Cl)cc34)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C27H24ClN3O2S/c1-3-11-30(2)12-6-13-31-15-20(18-7-4-5-8-22(18)31)24-25(27(33)29-26(24)32)21-16-34-23-10-9-17(28)14-19(21)23/h3-5,7-10,14-16H,1,6,11-13H2,2H3,(H,29,32,33)
InChIKeyAYEIAQCHJDMMSU-UHFFFAOYSA-N
XLogP5.58
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.03
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-benzothiophen-3-yl)-4-[1-[3-[methyl(prop-2-enyl)amino]propyl]indol-3-yl]pyrrole-2,5-dione?
The IUPAC name of 3-(5-chloro-1-benzothiophen-3-yl)-4-[1-[3-[methyl(prop-2-enyl)amino]propyl]indol-3-yl]pyrrole-2,5-dione (CID 11755295) is 3-(5-chloro-1-benzothiophen-3-yl)-4-[1-[3-[methyl(prop-2-enyl)amino]propyl]indol-3-yl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(5-chloro-1-benzothiophen-3-yl)-4-[1-[3-[methyl(prop-2-enyl)amino]propyl]indol-3-yl]pyrrole-2,5-dione?
The canonical SMILES for 3-(5-chloro-1-benzothiophen-3-yl)-4-[1-[3-[methyl(prop-2-enyl)amino]propyl]indol-3-yl]pyrrole-2,5-dione is C=CCN(C)CCCn1cc(C2=C(c3csc4ccc(Cl)cc34)C(=O)NC2=O)c2ccccc21.
What is the InChIKey of 3-(5-chloro-1-benzothiophen-3-yl)-4-[1-[3-[methyl(prop-2-enyl)amino]propyl]indol-3-yl]pyrrole-2,5-dione?
The InChIKey is AYEIAQCHJDMMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O2S/c1-3-11-30(2)12-6-13-31-15-20(18-7-4-5-8-22(18)31)24-25(27(33)29-26(24)32)21-16-34-23-10-9-17(28)14-19(21)23/h3-5,7-10,14-16H,1,6,11-13H2,2H3,(H,29,32,33).
What are the key properties of 3-(5-chloro-1-benzothiophen-3-yl)-4-[1-[3-[methyl(prop-2-enyl)amino]propyl]indol-3-yl]pyrrole-2,5-dione?
3-(5-chloro-1-benzothiophen-3-yl)-4-[1-[3-[methyl(prop-2-enyl)amino]propyl]indol-3-yl]pyrrole-2,5-dione has a molecular weight of 490.03 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-1-benzothiophen-3-yl)-4-[1-[3-[methyl(prop-2-enyl)amino]propyl]indol-3-yl]pyrrole-2,5-dione is sourced from PubChem (CID 11755295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).