5-butyl-1-[2-(1H-imidazol-5-yl)ethyl]-2-methyl-4-(3-phenoxyphenyl)pyrrole-3-carboxamide

C27H30N4O2 — CID 3849110

IUPAC5-butyl-1-[2-(1H-imidazol-5-yl)ethyl]-2-methyl-4-(3-phenoxyphenyl)pyrrole-3-carboxamide
SMILESCCCCc1c(-c2cccc(Oc3ccccc3)c2)c(C(N)=O)c(C)n1CCc1cnc[nH]1
InChIInChI=1S/C27H30N4O2/c1-3-4-13-24-26(20-9-8-12-23(16-20)33-22-10-6-5-7-11-22)25(27(28)32)19(2)31(24)15-14-21-17-29-18-30-21/h5-12,16-18H,3-4,13-15H2,1-2H3,(H2,28,32)(H,29,30)
InChIKeyOXHCZIFFQAYGOM-UHFFFAOYSA-N
MW442.56 g/mol
LogP5.66
Rot. Bonds10

About 5-butyl-1-[2-(1H-imidazol-5-yl)ethyl]-2-methyl-4-(3-phenoxyphenyl)pyrrole-3-carboxamide

5-butyl-1-[2-(1H-imidazol-5-yl)ethyl]-2-methyl-4-(3-phenoxyphenyl)pyrrole-3-carboxamide (PubChem CID 3849110) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is 5-butyl-1-[2-(1H-imidazol-5-yl)ethyl]-2-methyl-4-(3-phenoxyphenyl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-butyl-1-[2-(1H-imidazol-5-yl)ethyl]-2-methyl-4-(3-phenoxyphenyl)pyrrole-3-carboxamide
PubChem CID3849110
Molecular FormulaC27H30N4O2
Molecular Weight442.56 g/mol
Exact Mass442.24
IUPAC Name5-butyl-1-[2-(1H-imidazol-5-yl)ethyl]-2-methyl-4-(3-phenoxyphenyl)pyrrole-3-carboxamide
SMILESCCCCc1c(-c2cccc(Oc3ccccc3)c2)c(C(N)=O)c(C)n1CCc1cnc[nH]1
InChIInChI=1S/C27H30N4O2/c1-3-4-13-24-26(20-9-8-12-23(16-20)33-22-10-6-5-7-11-22)25(27(28)32)19(2)31(24)15-14-21-17-29-18-30-21/h5-12,16-18H,3-4,13-15H2,1-2H3,(H2,28,32)(H,29,30)
InChIKeyOXHCZIFFQAYGOM-UHFFFAOYSA-N
XLogP5.66
TPSA85.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-fluorophenyl)-1-[2-(1H-imidazol-5-yl)ethyl]-2-methyl-5-pentylpyrrole-3-carboxamide
CID 3691039
1-[2-(1H-imidazol-5-yl)ethyl]-2-methyl-4-(4-phenylphenyl)-5-propylpyrrole-3-carboxamide
CID 3830805
5-ethyl-4-(3-hydroxyphenyl)-1-[2-(1H-imidazol-5-yl)ethyl]-2-methylpyrrole-3-carboxamide
CID 3831204
5-butyl-4-(4-cyanophenyl)-1-[2-(1H-imidazol-5-yl)ethyl]-2-methylpyrrole-3-carboxamide
CID 3741402
2-methyl-5-pentyl-4-(3-phenoxyphenyl)-1-(2-piperidin-1-ylethyl)pyrrole-3-carboxamide
CID 3814423
5-ethyl-1-[2-(1H-imidazol-5-yl)ethyl]-4-(4-methoxyphenyl)-2-methylpyrrole-3-carboxamide
CID 3423935
5-butyl-1-[(2-methoxyphenyl)methyl]-2-methyl-4-(3-phenoxyphenyl)pyrrole-3-carboxamide
CID 3781030
5-ethyl-4-(4-fluorophenyl)-1-[2-(1H-imidazol-5-yl)ethyl]-2-methylpyrrole-3-carboxamide
CID 3254803
4-[4-(dimethylamino)phenyl]-1-[2-(1H-imidazol-5-yl)ethyl]-2-methyl-5-propylpyrrole-3-carboxamide
CID 3741634
5-butyl-2-methyl-4-phenyl-1-undecylpyrrole-3-carboxamide
CID 3864834
methyl 3-[4-carbamoyl-5-methyl-3-(3-phenoxyphenyl)-1-(2-thiophen-2-ylethyl)pyrrol-2-yl]propanoate
CID 3574299
5-ethyl-1-[2-(1H-imidazol-5-yl)ethyl]-2-methyl-4-quinolin-2-ylpyrrole-3-carboxamide
CID 3776382

Frequently Asked Questions

What is the IUPAC name of 5-butyl-1-[2-(1H-imidazol-5-yl)ethyl]-2-methyl-4-(3-phenoxyphenyl)pyrrole-3-carboxamide?
The IUPAC name of 5-butyl-1-[2-(1H-imidazol-5-yl)ethyl]-2-methyl-4-(3-phenoxyphenyl)pyrrole-3-carboxamide (CID 3849110) is 5-butyl-1-[2-(1H-imidazol-5-yl)ethyl]-2-methyl-4-(3-phenoxyphenyl)pyrrole-3-carboxamide.
What is the SMILES notation for 5-butyl-1-[2-(1H-imidazol-5-yl)ethyl]-2-methyl-4-(3-phenoxyphenyl)pyrrole-3-carboxamide?
The canonical SMILES for 5-butyl-1-[2-(1H-imidazol-5-yl)ethyl]-2-methyl-4-(3-phenoxyphenyl)pyrrole-3-carboxamide is CCCCc1c(-c2cccc(Oc3ccccc3)c2)c(C(N)=O)c(C)n1CCc1cnc[nH]1.
What is the InChIKey of 5-butyl-1-[2-(1H-imidazol-5-yl)ethyl]-2-methyl-4-(3-phenoxyphenyl)pyrrole-3-carboxamide?
The InChIKey is OXHCZIFFQAYGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2/c1-3-4-13-24-26(20-9-8-12-23(16-20)33-22-10-6-5-7-11-22)25(27(28)32)19(2)31(24)15-14-21-17-29-18-30-21/h5-12,16-18H,3-4,13-15H2,1-2H3,(H2,28,32)(H,29,30).
What are the key properties of 5-butyl-1-[2-(1H-imidazol-5-yl)ethyl]-2-methyl-4-(3-phenoxyphenyl)pyrrole-3-carboxamide?
5-butyl-1-[2-(1H-imidazol-5-yl)ethyl]-2-methyl-4-(3-phenoxyphenyl)pyrrole-3-carboxamide has a molecular weight of 442.56 g/mol, XLogP of 5.66, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1-[2-(1H-imidazol-5-yl)ethyl]-2-methyl-4-(3-phenoxyphenyl)pyrrole-3-carboxamide is sourced from PubChem (CID 3849110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).