3-(6-chloro-1H-indol-3-yl)-4-(1-ethylindol-3-yl)-1-(hydroxymethyl)pyrrole-2,5-dione

C23H18ClN3O3 — CID 175183271

IUPAC3-(6-chloro-1H-indol-3-yl)-4-(1-ethylindol-3-yl)-1-(hydroxymethyl)pyrrole-2,5-dione
SMILESCCn1cc(C2=C(c3c[nH]c4cc(Cl)ccc34)C(=O)N(CO)C2=O)c2ccccc21
InChIInChI=1S/C23H18ClN3O3/c1-2-26-11-17(15-5-3-4-6-19(15)26)21-20(22(29)27(12-28)23(21)30)16-10-25-18-9-13(24)7-8-14(16)18/h3-11,25,28H,2,12H2,1H3
InChIKeyKBXNSBLRRBPLEU-UHFFFAOYSA-N
MW419.87 g/mol
LogP4.03
Rot. Bonds4

About 3-(6-chloro-1H-indol-3-yl)-4-(1-ethylindol-3-yl)-1-(hydroxymethyl)pyrrole-2,5-dione

3-(6-chloro-1H-indol-3-yl)-4-(1-ethylindol-3-yl)-1-(hydroxymethyl)pyrrole-2,5-dione (PubChem CID 175183271) has the molecular formula C23H18ClN3O3 and a molecular weight of 419.87 g/mol. Its IUPAC name is 3-(6-chloro-1H-indol-3-yl)-4-(1-ethylindol-3-yl)-1-(hydroxymethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(6-chloro-1H-indol-3-yl)-4-(1-ethylindol-3-yl)-1-(hydroxymethyl)pyrrole-2,5-dione
PubChem CID175183271
Molecular FormulaC23H18ClN3O3
Molecular Weight419.87 g/mol
Exact Mass419.10
IUPAC Name3-(6-chloro-1H-indol-3-yl)-4-(1-ethylindol-3-yl)-1-(hydroxymethyl)pyrrole-2,5-dione
SMILESCCn1cc(C2=C(c3c[nH]c4cc(Cl)ccc34)C(=O)N(CO)C2=O)c2ccccc21
InChIInChI=1S/C23H18ClN3O3/c1-2-26-11-17(15-5-3-4-6-19(15)26)21-20(22(29)27(12-28)23(21)30)16-10-25-18-9-13(24)7-8-14(16)18/h3-11,25,28H,2,12H2,1H3
InChIKeyKBXNSBLRRBPLEU-UHFFFAOYSA-N
XLogP4.03
TPSA78.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.87
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(6-chloro-1-ethylindol-3-yl)-4-(6-chloro-1H-indol-3-yl)-1-methylpyrrole-2,5-dione
CID 137393227
3-(1-ethylindol-3-yl)-4-[6-fluoro-1-(hydroxymethyl)indol-3-yl]-1-(hydroxymethyl)pyrrole-2,5-dione
CID 175183808
3-(1-ethylindol-3-yl)-4-(6-prop-2-enyl-1H-indol-3-yl)pyrrole-2,5-dione
CID 137393254
3-(6-bromo-1-ethylindol-3-yl)-4-(6-bromo-1H-indol-3-yl)furan-2,5-dione
CID 174816686
3-(1H-indol-3-yl)-1-methyl-4-[1-(2-phenylethyl)indol-3-yl]pyrrole-2,5-dione
CID 148910370
3-[3-(6-methoxy-1H-indol-3-yl)-4-(1-methylindol-3-yl)-2,5-dioxopyrrol-1-yl]propanenitrile
CID 23221069
4-(1-butylindol-3-yl)-5-(1H-indol-3-yl)cyclopent-4-ene-1,3-dione
CID 59616555
3-(4-bromo-1-ethylindol-3-yl)-4-[4-bromo-1-(hydroxymethyl)indol-3-yl]-1-(hydroxymethyl)pyrrole-2,5-dione
CID 137393229
3-(1H-indol-3-yl)-1-methyl-4-[1-(2-trimethylsilylethoxymethyl)indol-3-yl]pyrrole-2,5-dione
CID 25215540
2-[2-[3-[4-(1H-indol-3-yl)-1-methyl-2,5-dioxopyrrol-3-yl]indol-1-yl]ethoxy]ethyl acetate
CID 102019849
3-[1-(2-aminoethyl)-5-hydroxyindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22410386
3-[1-(3-aminopropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione;hydrochloride
CID 16760314

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-1H-indol-3-yl)-4-(1-ethylindol-3-yl)-1-(hydroxymethyl)pyrrole-2,5-dione?
The IUPAC name of 3-(6-chloro-1H-indol-3-yl)-4-(1-ethylindol-3-yl)-1-(hydroxymethyl)pyrrole-2,5-dione (CID 175183271) is 3-(6-chloro-1H-indol-3-yl)-4-(1-ethylindol-3-yl)-1-(hydroxymethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(6-chloro-1H-indol-3-yl)-4-(1-ethylindol-3-yl)-1-(hydroxymethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(6-chloro-1H-indol-3-yl)-4-(1-ethylindol-3-yl)-1-(hydroxymethyl)pyrrole-2,5-dione is CCn1cc(C2=C(c3c[nH]c4cc(Cl)ccc34)C(=O)N(CO)C2=O)c2ccccc21.
What is the InChIKey of 3-(6-chloro-1H-indol-3-yl)-4-(1-ethylindol-3-yl)-1-(hydroxymethyl)pyrrole-2,5-dione?
The InChIKey is KBXNSBLRRBPLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O3/c1-2-26-11-17(15-5-3-4-6-19(15)26)21-20(22(29)27(12-28)23(21)30)16-10-25-18-9-13(24)7-8-14(16)18/h3-11,25,28H,2,12H2,1H3.
What are the key properties of 3-(6-chloro-1H-indol-3-yl)-4-(1-ethylindol-3-yl)-1-(hydroxymethyl)pyrrole-2,5-dione?
3-(6-chloro-1H-indol-3-yl)-4-(1-ethylindol-3-yl)-1-(hydroxymethyl)pyrrole-2,5-dione has a molecular weight of 419.87 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-1H-indol-3-yl)-4-(1-ethylindol-3-yl)-1-(hydroxymethyl)pyrrole-2,5-dione is sourced from PubChem (CID 175183271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).