3-(4-chloroanilino)-4-[1-(3-imidazol-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione

C24H20ClN5O2 — CID 70204959

IUPAC3-(4-chloroanilino)-4-[1-(3-imidazol-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2cn(CCCn3ccnc3)c3ccccc23)=C1Nc1ccc(Cl)cc1
InChIInChI=1S/C24H20ClN5O2/c25-16-6-8-17(9-7-16)27-22-21(23(31)28-24(22)32)19-14-30(20-5-2-1-4-18(19)20)12-3-11-29-13-10-26-15-29/h1-2,4-10,13-15H,3,11-12H2,(H2,27,28,31,32)
InChIKeyWEMIEYZIEISWKU-UHFFFAOYSA-N
MW445.91 g/mol
LogP4.06
Rot. Bonds7

About 3-(4-chloroanilino)-4-[1-(3-imidazol-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione

3-(4-chloroanilino)-4-[1-(3-imidazol-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione (PubChem CID 70204959) has the molecular formula C24H20ClN5O2 and a molecular weight of 445.91 g/mol. Its IUPAC name is 3-(4-chloroanilino)-4-[1-(3-imidazol-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-chloroanilino)-4-[1-(3-imidazol-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione
PubChem CID70204959
Molecular FormulaC24H20ClN5O2
Molecular Weight445.91 g/mol
Exact Mass445.13
IUPAC Name3-(4-chloroanilino)-4-[1-(3-imidazol-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2cn(CCCn3ccnc3)c3ccccc23)=C1Nc1ccc(Cl)cc1
InChIInChI=1S/C24H20ClN5O2/c25-16-6-8-17(9-7-16)27-22-21(23(31)28-24(22)32)19-14-30(20-5-2-1-4-18(19)20)12-3-11-29-13-10-26-15-29/h1-2,4-10,13-15H,3,11-12H2,(H2,27,28,31,32)
InChIKeyWEMIEYZIEISWKU-UHFFFAOYSA-N
XLogP4.06
TPSA80.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.91
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-[4-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 70205687
3-[1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-naphthalen-1-ylpyrrole-2,5-dione
CID 155534982
3-anilino-4-[1-[3-(benzenesulfonyl)propyl]indol-3-yl]pyrrole-2,5-dione
CID 70205420
3-[5-bromo-1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrole-2,5-dione
CID 155523310
3-(3-chlorophenyl)imino-4-[1-(4-imidazol-1-ylbutyl)indol-3-yl]pyrrolidine-2,5-dione
CID 123903006
3,4-bis(1-dodecylindol-3-yl)pyrrole-2,5-dione
CID 139200953
3-[1-(4-aminobutyl)indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione
CID 5327933
3-[1-(3-aminopropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione;hydrochloride
CID 16760314
3-(1-methylindol-3-yl)-4-[1-(3-sulfanylpropyl)indol-3-yl]pyrrole-2,5-dione
CID 18780279
3-[1-[3-(methylamino)propyl]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione;hydrochloride
CID 18780255
3-[1-(4-hydroxybutyl)indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione
CID 5327930
3-(1-butylindol-3-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrole-2,5-dione
CID 118727280

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloroanilino)-4-[1-(3-imidazol-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione?
The IUPAC name of 3-(4-chloroanilino)-4-[1-(3-imidazol-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione (CID 70204959) is 3-(4-chloroanilino)-4-[1-(3-imidazol-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-chloroanilino)-4-[1-(3-imidazol-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione?
The canonical SMILES for 3-(4-chloroanilino)-4-[1-(3-imidazol-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione is O=C1NC(=O)C(c2cn(CCCn3ccnc3)c3ccccc23)=C1Nc1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chloroanilino)-4-[1-(3-imidazol-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione?
The InChIKey is WEMIEYZIEISWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN5O2/c25-16-6-8-17(9-7-16)27-22-21(23(31)28-24(22)32)19-14-30(20-5-2-1-4-18(19)20)12-3-11-29-13-10-26-15-29/h1-2,4-10,13-15H,3,11-12H2,(H2,27,28,31,32).
What are the key properties of 3-(4-chloroanilino)-4-[1-(3-imidazol-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione?
3-(4-chloroanilino)-4-[1-(3-imidazol-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione has a molecular weight of 445.91 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloroanilino)-4-[1-(3-imidazol-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione is sourced from PubChem (CID 70204959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).