3-[1-[3-(5-methylimidazol-1-yl)propyl]indol-3-yl]-4-(3-nitrophenyl)pyrrole-2,5-dione

C25H21N5O4 — CID 177378616

IUPAC3-[1-[3-(5-methylimidazol-1-yl)propyl]indol-3-yl]-4-(3-nitrophenyl)pyrrole-2,5-dione
SMILESCc1cncn1CCCn1cc(C2=C(c3cccc([N+](=O)[O-])c3)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C25H21N5O4/c1-16-13-26-15-29(16)11-5-10-28-14-20(19-8-2-3-9-21(19)28)23-22(24(31)27-25(23)32)17-6-4-7-18(12-17)30(33)34/h2-4,6-9,12-15H,5,10-11H2,1H3,(H,27,31,32)
InChIKeyLEPXVWKPWNHGFM-UHFFFAOYSA-N
MW455.47 g/mol
LogP3.71
Rot. Bonds7

About 3-[1-[3-(5-methylimidazol-1-yl)propyl]indol-3-yl]-4-(3-nitrophenyl)pyrrole-2,5-dione

3-[1-[3-(5-methylimidazol-1-yl)propyl]indol-3-yl]-4-(3-nitrophenyl)pyrrole-2,5-dione (PubChem CID 177378616) has the molecular formula C25H21N5O4 and a molecular weight of 455.47 g/mol. Its IUPAC name is 3-[1-[3-(5-methylimidazol-1-yl)propyl]indol-3-yl]-4-(3-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[1-[3-(5-methylimidazol-1-yl)propyl]indol-3-yl]-4-(3-nitrophenyl)pyrrole-2,5-dione
PubChem CID177378616
Molecular FormulaC25H21N5O4
Molecular Weight455.47 g/mol
Exact Mass455.16
IUPAC Name3-[1-[3-(5-methylimidazol-1-yl)propyl]indol-3-yl]-4-(3-nitrophenyl)pyrrole-2,5-dione
SMILESCc1cncn1CCCn1cc(C2=C(c3cccc([N+](=O)[O-])c3)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C25H21N5O4/c1-16-13-26-15-29(16)11-5-10-28-14-20(19-8-2-3-9-21(19)28)23-22(24(31)27-25(23)32)17-6-4-7-18(12-17)30(33)34/h2-4,6-9,12-15H,5,10-11H2,1H3,(H,27,31,32)
InChIKeyLEPXVWKPWNHGFM-UHFFFAOYSA-N
XLogP3.71
TPSA112.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(5-methylimidazol-1-yl)propyl]indol-3-yl]-4-(3-nitrophenyl)pyrrole-2,5-dione?
The IUPAC name of 3-[1-[3-(5-methylimidazol-1-yl)propyl]indol-3-yl]-4-(3-nitrophenyl)pyrrole-2,5-dione (CID 177378616) is 3-[1-[3-(5-methylimidazol-1-yl)propyl]indol-3-yl]-4-(3-nitrophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[1-[3-(5-methylimidazol-1-yl)propyl]indol-3-yl]-4-(3-nitrophenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[1-[3-(5-methylimidazol-1-yl)propyl]indol-3-yl]-4-(3-nitrophenyl)pyrrole-2,5-dione is Cc1cncn1CCCn1cc(C2=C(c3cccc([N+](=O)[O-])c3)C(=O)NC2=O)c2ccccc21.
What is the InChIKey of 3-[1-[3-(5-methylimidazol-1-yl)propyl]indol-3-yl]-4-(3-nitrophenyl)pyrrole-2,5-dione?
The InChIKey is LEPXVWKPWNHGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O4/c1-16-13-26-15-29(16)11-5-10-28-14-20(19-8-2-3-9-21(19)28)23-22(24(31)27-25(23)32)17-6-4-7-18(12-17)30(33)34/h2-4,6-9,12-15H,5,10-11H2,1H3,(H,27,31,32).
What are the key properties of 3-[1-[3-(5-methylimidazol-1-yl)propyl]indol-3-yl]-4-(3-nitrophenyl)pyrrole-2,5-dione?
3-[1-[3-(5-methylimidazol-1-yl)propyl]indol-3-yl]-4-(3-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 455.47 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(5-methylimidazol-1-yl)propyl]indol-3-yl]-4-(3-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 177378616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).