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

C27H27ClN4O2S — CID 10458885

IUPAC3-(5-chloro-1-benzothiophen-3-yl)-4-[1-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]indol-3-yl]pyrrole-2,5-dione
SMILESCN(C)CCN(C)CCn1cc(C2=C(c3csc4ccc(Cl)cc34)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C27H27ClN4O2S/c1-30(2)10-11-31(3)12-13-32-15-20(18-6-4-5-7-22(18)32)24-25(27(34)29-26(24)33)21-16-35-23-9-8-17(28)14-19(21)23/h4-9,14-16H,10-13H2,1-3H3,(H,29,33,34)
InChIKeyAFUAOKUCCNGKSL-UHFFFAOYSA-N
MW507.06 g/mol
LogP4.57
Rot. Bonds8

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

3-(5-chloro-1-benzothiophen-3-yl)-4-[1-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]indol-3-yl]pyrrole-2,5-dione (PubChem CID 10458885) has the molecular formula C27H27ClN4O2S and a molecular weight of 507.06 g/mol. Its IUPAC name is 3-(5-chloro-1-benzothiophen-3-yl)-4-[1-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]indol-3-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(5-chloro-1-benzothiophen-3-yl)-4-[1-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]indol-3-yl]pyrrole-2,5-dione
PubChem CID10458885
Molecular FormulaC27H27ClN4O2S
Molecular Weight507.06 g/mol
Exact Mass506.15
IUPAC Name3-(5-chloro-1-benzothiophen-3-yl)-4-[1-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]indol-3-yl]pyrrole-2,5-dione
SMILESCN(C)CCN(C)CCn1cc(C2=C(c3csc4ccc(Cl)cc34)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C27H27ClN4O2S/c1-30(2)10-11-31(3)12-13-32-15-20(18-6-4-5-7-22(18)32)24-25(27(34)29-26(24)33)21-16-35-23-9-8-17(28)14-19(21)23/h4-9,14-16H,10-13H2,1-3H3,(H,29,33,34)
InChIKeyAFUAOKUCCNGKSL-UHFFFAOYSA-N
XLogP4.57
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.06
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(5-chloro-1-benzothiophen-3-yl)-4-[1-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]indol-3-yl]pyrrole-2,5-dione?
The IUPAC name of 3-(5-chloro-1-benzothiophen-3-yl)-4-[1-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]indol-3-yl]pyrrole-2,5-dione (CID 10458885) is 3-(5-chloro-1-benzothiophen-3-yl)-4-[1-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]indol-3-yl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(5-chloro-1-benzothiophen-3-yl)-4-[1-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]indol-3-yl]pyrrole-2,5-dione?
The canonical SMILES for 3-(5-chloro-1-benzothiophen-3-yl)-4-[1-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]indol-3-yl]pyrrole-2,5-dione is CN(C)CCN(C)CCn1cc(C2=C(c3csc4ccc(Cl)cc34)C(=O)NC2=O)c2ccccc21.
What is the InChIKey of 3-(5-chloro-1-benzothiophen-3-yl)-4-[1-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]indol-3-yl]pyrrole-2,5-dione?
The InChIKey is AFUAOKUCCNGKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O2S/c1-30(2)10-11-31(3)12-13-32-15-20(18-6-4-5-7-22(18)32)24-25(27(34)29-26(24)33)21-16-35-23-9-8-17(28)14-19(21)23/h4-9,14-16H,10-13H2,1-3H3,(H,29,33,34).
What are the key properties of 3-(5-chloro-1-benzothiophen-3-yl)-4-[1-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]indol-3-yl]pyrrole-2,5-dione?
3-(5-chloro-1-benzothiophen-3-yl)-4-[1-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]indol-3-yl]pyrrole-2,5-dione has a molecular weight of 507.06 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-1-benzothiophen-3-yl)-4-[1-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]indol-3-yl]pyrrole-2,5-dione is sourced from PubChem (CID 10458885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).