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

C29H30N4O3 — CID 177378624

IUPAC3-(4-butoxyphenyl)-4-[1-[3-(5-methylimidazol-1-yl)propyl]indol-3-yl]pyrrole-2,5-dione
SMILESCCCCOc1ccc(C2=C(c3cn(CCCn4cncc4C)c4ccccc34)C(=O)NC2=O)cc1
InChIInChI=1S/C29H30N4O3/c1-3-4-16-36-22-12-10-21(11-13-22)26-27(29(35)31-28(26)34)24-18-32(25-9-6-5-8-23(24)25)14-7-15-33-19-30-17-20(33)2/h5-6,8-13,17-19H,3-4,7,14-16H2,1-2H3,(H,31,34,35)
InChIKeyMXYJZRIQGZTDKV-UHFFFAOYSA-N
MW482.58 g/mol
LogP4.98
Rot. Bonds10

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

3-(4-butoxyphenyl)-4-[1-[3-(5-methylimidazol-1-yl)propyl]indol-3-yl]pyrrole-2,5-dione (PubChem CID 177378624) has the molecular formula C29H30N4O3 and a molecular weight of 482.58 g/mol. Its IUPAC name is 3-(4-butoxyphenyl)-4-[1-[3-(5-methylimidazol-1-yl)propyl]indol-3-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-butoxyphenyl)-4-[1-[3-(5-methylimidazol-1-yl)propyl]indol-3-yl]pyrrole-2,5-dione
PubChem CID177378624
Molecular FormulaC29H30N4O3
Molecular Weight482.58 g/mol
Exact Mass482.23
IUPAC Name3-(4-butoxyphenyl)-4-[1-[3-(5-methylimidazol-1-yl)propyl]indol-3-yl]pyrrole-2,5-dione
SMILESCCCCOc1ccc(C2=C(c3cn(CCCn4cncc4C)c4ccccc34)C(=O)NC2=O)cc1
InChIInChI=1S/C29H30N4O3/c1-3-4-16-36-22-12-10-21(11-13-22)26-27(29(35)31-28(26)34)24-18-32(25-9-6-5-8-23(24)25)14-7-15-33-19-30-17-20(33)2/h5-6,8-13,17-19H,3-4,7,14-16H2,1-2H3,(H,31,34,35)
InChIKeyMXYJZRIQGZTDKV-UHFFFAOYSA-N
XLogP4.98
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-butoxyphenyl)-4-[1-[3-(5-methylimidazol-1-yl)propyl]indol-3-yl]pyrrole-2,5-dione?
The IUPAC name of 3-(4-butoxyphenyl)-4-[1-[3-(5-methylimidazol-1-yl)propyl]indol-3-yl]pyrrole-2,5-dione (CID 177378624) is 3-(4-butoxyphenyl)-4-[1-[3-(5-methylimidazol-1-yl)propyl]indol-3-yl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-butoxyphenyl)-4-[1-[3-(5-methylimidazol-1-yl)propyl]indol-3-yl]pyrrole-2,5-dione?
The canonical SMILES for 3-(4-butoxyphenyl)-4-[1-[3-(5-methylimidazol-1-yl)propyl]indol-3-yl]pyrrole-2,5-dione is CCCCOc1ccc(C2=C(c3cn(CCCn4cncc4C)c4ccccc34)C(=O)NC2=O)cc1.
What is the InChIKey of 3-(4-butoxyphenyl)-4-[1-[3-(5-methylimidazol-1-yl)propyl]indol-3-yl]pyrrole-2,5-dione?
The InChIKey is MXYJZRIQGZTDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O3/c1-3-4-16-36-22-12-10-21(11-13-22)26-27(29(35)31-28(26)34)24-18-32(25-9-6-5-8-23(24)25)14-7-15-33-19-30-17-20(33)2/h5-6,8-13,17-19H,3-4,7,14-16H2,1-2H3,(H,31,34,35).
What are the key properties of 3-(4-butoxyphenyl)-4-[1-[3-(5-methylimidazol-1-yl)propyl]indol-3-yl]pyrrole-2,5-dione?
3-(4-butoxyphenyl)-4-[1-[3-(5-methylimidazol-1-yl)propyl]indol-3-yl]pyrrole-2,5-dione has a molecular weight of 482.58 g/mol, XLogP of 4.98, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butoxyphenyl)-4-[1-[3-(5-methylimidazol-1-yl)propyl]indol-3-yl]pyrrole-2,5-dione is sourced from PubChem (CID 177378624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).