3-[4-chloro-1-[3-(ethylamino)propyl]indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione

C25H23ClN4O2 — CID 22409232

IUPAC3-[4-chloro-1-[3-(ethylamino)propyl]indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
SMILESCCNCCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2c(Cl)cccc21
InChIInChI=1S/C25H23ClN4O2/c1-2-27-11-6-12-30-14-17(21-18(26)8-5-10-20(21)30)23-22(24(31)29-25(23)32)16-13-28-19-9-4-3-7-15(16)19/h3-5,7-10,13-14,27-28H,2,6,11-12H2,1H3,(H,29,31,32)
InChIKeyOEXZRTWCMSYWQZ-UHFFFAOYSA-N
MW446.94 g/mol
LogP4.34
Rot. Bonds7

About 3-[4-chloro-1-[3-(ethylamino)propyl]indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione

3-[4-chloro-1-[3-(ethylamino)propyl]indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione (PubChem CID 22409232) has the molecular formula C25H23ClN4O2 and a molecular weight of 446.94 g/mol. Its IUPAC name is 3-[4-chloro-1-[3-(ethylamino)propyl]indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[4-chloro-1-[3-(ethylamino)propyl]indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
PubChem CID22409232
Molecular FormulaC25H23ClN4O2
Molecular Weight446.94 g/mol
Exact Mass446.15
IUPAC Name3-[4-chloro-1-[3-(ethylamino)propyl]indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
SMILESCCNCCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2c(Cl)cccc21
InChIInChI=1S/C25H23ClN4O2/c1-2-27-11-6-12-30-14-17(21-18(26)8-5-10-20(21)30)23-22(24(31)29-25(23)32)16-13-28-19-9-4-3-7-15(16)19/h3-5,7-10,13-14,27-28H,2,6,11-12H2,1H3,(H,29,31,32)
InChIKeyOEXZRTWCMSYWQZ-UHFFFAOYSA-N
XLogP4.34
TPSA78.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.94
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-1-[3-(ethylamino)propyl]indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-[4-chloro-1-[3-(ethylamino)propyl]indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione (CID 22409232) is 3-[4-chloro-1-[3-(ethylamino)propyl]indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[4-chloro-1-[3-(ethylamino)propyl]indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-[4-chloro-1-[3-(ethylamino)propyl]indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione is CCNCCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2c(Cl)cccc21.
What is the InChIKey of 3-[4-chloro-1-[3-(ethylamino)propyl]indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione?
The InChIKey is OEXZRTWCMSYWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O2/c1-2-27-11-6-12-30-14-17(21-18(26)8-5-10-20(21)30)23-22(24(31)29-25(23)32)16-13-28-19-9-4-3-7-15(16)19/h3-5,7-10,13-14,27-28H,2,6,11-12H2,1H3,(H,29,31,32).
What are the key properties of 3-[4-chloro-1-[3-(ethylamino)propyl]indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione?
3-[4-chloro-1-[3-(ethylamino)propyl]indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione has a molecular weight of 446.94 g/mol, XLogP of 4.34, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-1-[3-(ethylamino)propyl]indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 22409232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).