3-(5-chloro-1-benzothiophen-3-yl)-4-[1-[2-[furan-2-ylmethyl(methyl)amino]ethyl]indol-3-yl]pyrrole-2,5-dione

C28H22ClN3O3S — CID 10436570

IUPAC3-(5-chloro-1-benzothiophen-3-yl)-4-[1-[2-[furan-2-ylmethyl(methyl)amino]ethyl]indol-3-yl]pyrrole-2,5-dione
SMILESCN(CCn1cc(C2=C(c3csc4ccc(Cl)cc34)C(=O)NC2=O)c2ccccc21)Cc1ccco1
InChIInChI=1S/C28H22ClN3O3S/c1-31(14-18-5-4-12-35-18)10-11-32-15-21(19-6-2-3-7-23(19)32)25-26(28(34)30-27(25)33)22-16-36-24-9-8-17(29)13-20(22)24/h2-9,12-13,15-16H,10-11,14H2,1H3,(H,30,33,34)
InChIKeyVMBZCUUZRWBFCR-UHFFFAOYSA-N
MW516.02 g/mol
LogP5.80
Rot. Bonds7

About 3-(5-chloro-1-benzothiophen-3-yl)-4-[1-[2-[furan-2-ylmethyl(methyl)amino]ethyl]indol-3-yl]pyrrole-2,5-dione

3-(5-chloro-1-benzothiophen-3-yl)-4-[1-[2-[furan-2-ylmethyl(methyl)amino]ethyl]indol-3-yl]pyrrole-2,5-dione (PubChem CID 10436570) has the molecular formula C28H22ClN3O3S and a molecular weight of 516.02 g/mol. Its IUPAC name is 3-(5-chloro-1-benzothiophen-3-yl)-4-[1-[2-[furan-2-ylmethyl(methyl)amino]ethyl]indol-3-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(5-chloro-1-benzothiophen-3-yl)-4-[1-[2-[furan-2-ylmethyl(methyl)amino]ethyl]indol-3-yl]pyrrole-2,5-dione
PubChem CID10436570
Molecular FormulaC28H22ClN3O3S
Molecular Weight516.02 g/mol
Exact Mass515.11
IUPAC Name3-(5-chloro-1-benzothiophen-3-yl)-4-[1-[2-[furan-2-ylmethyl(methyl)amino]ethyl]indol-3-yl]pyrrole-2,5-dione
SMILESCN(CCn1cc(C2=C(c3csc4ccc(Cl)cc34)C(=O)NC2=O)c2ccccc21)Cc1ccco1
InChIInChI=1S/C28H22ClN3O3S/c1-31(14-18-5-4-12-35-18)10-11-32-15-21(19-6-2-3-7-23(19)32)25-26(28(34)30-27(25)33)22-16-36-24-9-8-17(29)13-20(22)24/h2-9,12-13,15-16H,10-11,14H2,1H3,(H,30,33,34)
InChIKeyVMBZCUUZRWBFCR-UHFFFAOYSA-N
XLogP5.80
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.02
LogP ≤ 55.80
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-[furan-2-ylmethyl(methyl)amino]ethyl]indol-3-yl]pyrrole-2,5-dione?
The IUPAC name of 3-(5-chloro-1-benzothiophen-3-yl)-4-[1-[2-[furan-2-ylmethyl(methyl)amino]ethyl]indol-3-yl]pyrrole-2,5-dione (CID 10436570) is 3-(5-chloro-1-benzothiophen-3-yl)-4-[1-[2-[furan-2-ylmethyl(methyl)amino]ethyl]indol-3-yl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(5-chloro-1-benzothiophen-3-yl)-4-[1-[2-[furan-2-ylmethyl(methyl)amino]ethyl]indol-3-yl]pyrrole-2,5-dione?
The canonical SMILES for 3-(5-chloro-1-benzothiophen-3-yl)-4-[1-[2-[furan-2-ylmethyl(methyl)amino]ethyl]indol-3-yl]pyrrole-2,5-dione is CN(CCn1cc(C2=C(c3csc4ccc(Cl)cc34)C(=O)NC2=O)c2ccccc21)Cc1ccco1.
What is the InChIKey of 3-(5-chloro-1-benzothiophen-3-yl)-4-[1-[2-[furan-2-ylmethyl(methyl)amino]ethyl]indol-3-yl]pyrrole-2,5-dione?
The InChIKey is VMBZCUUZRWBFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClN3O3S/c1-31(14-18-5-4-12-35-18)10-11-32-15-21(19-6-2-3-7-23(19)32)25-26(28(34)30-27(25)33)22-16-36-24-9-8-17(29)13-20(22)24/h2-9,12-13,15-16H,10-11,14H2,1H3,(H,30,33,34).
What are the key properties of 3-(5-chloro-1-benzothiophen-3-yl)-4-[1-[2-[furan-2-ylmethyl(methyl)amino]ethyl]indol-3-yl]pyrrole-2,5-dione?
3-(5-chloro-1-benzothiophen-3-yl)-4-[1-[2-[furan-2-ylmethyl(methyl)amino]ethyl]indol-3-yl]pyrrole-2,5-dione has a molecular weight of 516.02 g/mol, XLogP of 5.80, 7 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-[furan-2-ylmethyl(methyl)amino]ethyl]indol-3-yl]pyrrole-2,5-dione is sourced from PubChem (CID 10436570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).