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

C24H21N5O2 — CID 6419755

IUPAC3-anilino-4-[1-(3-imidazol-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2cn(CCCn3ccnc3)c3ccccc23)=C1Nc1ccccc1
InChIInChI=1S/C24H21N5O2/c30-23-21(22(24(31)27-23)26-17-7-2-1-3-8-17)19-15-29(20-10-5-4-9-18(19)20)13-6-12-28-14-11-25-16-28/h1-5,7-11,14-16H,6,12-13H2,(H2,26,27,30,31)
InChIKeyKIWODJBCHRADND-UHFFFAOYSA-N
MW411.47 g/mol
LogP3.41
Rot. Bonds7

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

3-anilino-4-[1-(3-imidazol-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione (PubChem CID 6419755) has the molecular formula C24H21N5O2 and a molecular weight of 411.47 g/mol. Its IUPAC name is 3-anilino-4-[1-(3-imidazol-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-anilino-4-[1-(3-imidazol-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione
PubChem CID6419755
Molecular FormulaC24H21N5O2
Molecular Weight411.47 g/mol
Exact Mass411.17
IUPAC Name3-anilino-4-[1-(3-imidazol-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2cn(CCCn3ccnc3)c3ccccc23)=C1Nc1ccccc1
InChIInChI=1S/C24H21N5O2/c30-23-21(22(24(31)27-23)26-17-7-2-1-3-8-17)19-15-29(20-10-5-4-9-18(19)20)13-6-12-28-14-11-25-16-28/h1-5,7-11,14-16H,6,12-13H2,(H2,26,27,30,31)
InChIKeyKIWODJBCHRADND-UHFFFAOYSA-N
XLogP3.41
TPSA80.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 53.41
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

Ondansetron
CID 4595
Alosetron
CID 2099
Setmelanotide
CID 11993702
Ly-2090314
CID 10029385
Ramosetron
CID 108000
Alosetron Hydrochloride
CID 60758
Ondansetron Hydrochloride
CID 68647
Zofran
CID 59774
3-(1-(3-(Dimethylamino)propyl)-1H-indol-3-yl)-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione
CID 2396
Fabesetron
CID 208947
Ramosetron Hydrochloride
CID 107999
Sotrastaurin
CID 10296883

Frequently Asked Questions

What is the IUPAC name of 3-anilino-4-[1-(3-imidazol-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione?
The IUPAC name of 3-anilino-4-[1-(3-imidazol-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione (CID 6419755) is 3-anilino-4-[1-(3-imidazol-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione.
What is the SMILES notation for 3-anilino-4-[1-(3-imidazol-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione?
The canonical SMILES for 3-anilino-4-[1-(3-imidazol-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione is O=C1NC(=O)C(c2cn(CCCn3ccnc3)c3ccccc23)=C1Nc1ccccc1.
What is the InChIKey of 3-anilino-4-[1-(3-imidazol-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione?
The InChIKey is KIWODJBCHRADND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O2/c30-23-21(22(24(31)27-23)26-17-7-2-1-3-8-17)19-15-29(20-10-5-4-9-18(19)20)13-6-12-28-14-11-25-16-28/h1-5,7-11,14-16H,6,12-13H2,(H2,26,27,30,31).
What are the key properties of 3-anilino-4-[1-(3-imidazol-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione?
3-anilino-4-[1-(3-imidazol-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione has a molecular weight of 411.47 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-4-[1-(3-imidazol-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione is sourced from PubChem (CID 6419755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).