3-[7-chloro-1-(3-ethoxy-2-hydroxypropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione

C25H22ClN3O4 — CID 22409430

IUPAC3-[7-chloro-1-(3-ethoxy-2-hydroxypropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
SMILESCCOCC(O)Cn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2cccc(Cl)c21
InChIInChI=1S/C25H22ClN3O4/c1-2-33-13-14(30)11-29-12-18(16-7-5-8-19(26)23(16)29)22-21(24(31)28-25(22)32)17-10-27-20-9-4-3-6-15(17)20/h3-10,12,14,27,30H,2,11,13H2,1H3,(H,28,31,32)
InChIKeyZZALYFJNADQSEV-UHFFFAOYSA-N
MW463.92 g/mol
LogP3.74
Rot. Bonds7

About 3-[7-chloro-1-(3-ethoxy-2-hydroxypropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione

3-[7-chloro-1-(3-ethoxy-2-hydroxypropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione (PubChem CID 22409430) has the molecular formula C25H22ClN3O4 and a molecular weight of 463.92 g/mol. Its IUPAC name is 3-[7-chloro-1-(3-ethoxy-2-hydroxypropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[7-chloro-1-(3-ethoxy-2-hydroxypropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
PubChem CID22409430
Molecular FormulaC25H22ClN3O4
Molecular Weight463.92 g/mol
Exact Mass463.13
IUPAC Name3-[7-chloro-1-(3-ethoxy-2-hydroxypropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
SMILESCCOCC(O)Cn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2cccc(Cl)c21
InChIInChI=1S/C25H22ClN3O4/c1-2-33-13-14(30)11-29-12-18(16-7-5-8-19(26)23(16)29)22-21(24(31)28-25(22)32)17-10-27-20-9-4-3-6-15(17)20/h3-10,12,14,27,30H,2,11,13H2,1H3,(H,28,31,32)
InChIKeyZZALYFJNADQSEV-UHFFFAOYSA-N
XLogP3.74
TPSA96.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.92
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(3-ethoxy-2-hydroxypropyl)-6-methoxyindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22409750
3-[1-[3-(diethylamino)-2-hydroxypropyl]-7-(trifluoromethyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22410261
N-[3-[4-[5-acetamido-1-(3-ethoxy-2-hydroxypropyl)indol-3-yl]-2,5-dioxopyrrol-3-yl]-1H-indol-5-yl]acetamide
CID 22409300
3-[7-(dimethylamino)-1-(2-hydroxy-3-morpholin-4-ylpropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22410318
3-[5-bromo-1-[3-(dimethylamino)-2-hydroxypropyl]indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22409298
3-[1-(2,3-dihydroxypropyl)-6-(dimethylamino)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22410165
3-[1-(2-hydroxy-3-piperidin-1-ylpropyl)-6-methylindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22410230
3-[1-(2,3-dihydroxypropyl)-4,5-dimethoxyindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22409400
3-[1-[3-(dimethylamino)-2-methoxypropyl]indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22410004
3-[1-(2,3-dihydroxypropyl)-6-(trifluoromethyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22409458
3-[1-(2-hydroxy-3-piperidin-1-ylpropyl)-4,5-dimethoxyindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22409242
3-[4-chloro-1-[3-(ethylamino)propyl]indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22409232

Frequently Asked Questions

What is the IUPAC name of 3-[7-chloro-1-(3-ethoxy-2-hydroxypropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-[7-chloro-1-(3-ethoxy-2-hydroxypropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione (CID 22409430) is 3-[7-chloro-1-(3-ethoxy-2-hydroxypropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[7-chloro-1-(3-ethoxy-2-hydroxypropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-[7-chloro-1-(3-ethoxy-2-hydroxypropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione is CCOCC(O)Cn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2cccc(Cl)c21.
What is the InChIKey of 3-[7-chloro-1-(3-ethoxy-2-hydroxypropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione?
The InChIKey is ZZALYFJNADQSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O4/c1-2-33-13-14(30)11-29-12-18(16-7-5-8-19(26)23(16)29)22-21(24(31)28-25(22)32)17-10-27-20-9-4-3-6-15(17)20/h3-10,12,14,27,30H,2,11,13H2,1H3,(H,28,31,32).
What are the key properties of 3-[7-chloro-1-(3-ethoxy-2-hydroxypropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione?
3-[7-chloro-1-(3-ethoxy-2-hydroxypropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione has a molecular weight of 463.92 g/mol, XLogP of 3.74, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-chloro-1-(3-ethoxy-2-hydroxypropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 22409430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).