methyl 3-[(2Z)-2-[[5-[[5-[(Z)-(5-bromo-3-ethyl-4-methylpyrrol-2-ylidene)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4,5-dimethylpyrrol-3-yl]propanoate

C32H39BrN4O2 — CID 164672975

About methyl 3-[(2Z)-2-[[5-[[5-[(Z)-(5-bromo-3-ethyl-4-methylpyrrol-2-ylidene)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4,5-dimethylpyrrol-3-yl]propanoate

methyl 3-[(2Z)-2-[[5-[[5-[(Z)-(5-bromo-3-ethyl-4-methylpyrrol-2-ylidene)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4,5-dimethylpyrrol-3-yl]propanoate (PubChem CID 164672975) has the molecular formula C32H39BrN4O2 and a molecular weight of 591.59 g/mol. Its IUPAC name is methyl 3-[(2Z)-2-[[5-[[5-[(Z)-(5-bromo-3-ethyl-4-methylpyrrol-2-ylidene)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4,5-dimethylpyrrol-3-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[(2Z)-2-[[5-[[5-[(Z)-(5-bromo-3-ethyl-4-methylpyrrol-2-ylidene)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4,5-dimethylpyrrol-3-yl]propanoate
• PubChem CID: 164672975
• Molecular Formula: C32H39BrN4O2
• Molecular Weight: 591.59 g/mol
• Exact Mass: 590.23
• IUPAC Name: methyl 3-[(2Z)-2-[[5-[[5-[(Z)-(5-bromo-3-ethyl-4-methylpyrrol-2-ylidene)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4,5-dimethylpyrrol-3-yl]propanoate
• SMILES: CCC1=C(C)C(Br)=N/C1=C\c1[nH]c(Cc2[nH]c(/C=C3\N=C(C)C(C)=C3CCC(=O)OC)cc2C)c(CC)c1C
• InChI: InChI=1S/C32H39BrN4O2/c1-9-23-19(5)27(16-30-24(10-2)20(6)32(33)37-30)36-29(23)15-26-17(3)13-22(35-26)14-28-25(11-12-31(38)39-8)18(4)21(7)34-28/h13-14,16,35-36H,9-12,15H2,1-8H3/b28-14-,30-16-
• InChIKey: ZKMYRVXGBQSTRT-LBRFTACFSA-N
• XLogP: 8.07
• TPSA: 82.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.59
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2Z)-2-[[5-[[5-[(Z)-(5-bromo-3-ethyl-4-methylpyrrol-2-ylidene)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4,5-dimethylpyrrol-3-yl]propanoate?

The IUPAC name of methyl 3-[(2Z)-2-[[5-[[5-[(Z)-(5-bromo-3-ethyl-4-methylpyrrol-2-ylidene)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4,5-dimethylpyrrol-3-yl]propanoate (CID 164672975) is methyl 3-[(2Z)-2-[[5-[[5-[(Z)-(5-bromo-3-ethyl-4-methylpyrrol-2-ylidene)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4,5-dimethylpyrrol-3-yl]propanoate.

What is the SMILES notation for methyl 3-[(2Z)-2-[[5-[[5-[(Z)-(5-bromo-3-ethyl-4-methylpyrrol-2-ylidene)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4,5-dimethylpyrrol-3-yl]propanoate?

The canonical SMILES for methyl 3-[(2Z)-2-[[5-[[5-[(Z)-(5-bromo-3-ethyl-4-methylpyrrol-2-ylidene)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4,5-dimethylpyrrol-3-yl]propanoate is CCC1=C(C)C(Br)=N/C1=C\c1[nH]c(Cc2[nH]c(/C=C3\N=C(C)C(C)=C3CCC(=O)OC)cc2C)c(CC)c1C.

What is the InChIKey of methyl 3-[(2Z)-2-[[5-[[5-[(Z)-(5-bromo-3-ethyl-4-methylpyrrol-2-ylidene)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4,5-dimethylpyrrol-3-yl]propanoate?

The InChIKey is ZKMYRVXGBQSTRT-LBRFTACFSA-N. The full InChI is InChI=1S/C32H39BrN4O2/c1-9-23-19(5)27(16-30-24(10-2)20(6)32(33)37-30)36-29(23)15-26-17(3)13-22(35-26)14-28-25(11-12-31(38)39-8)18(4)21(7)34-28/h13-14,16,35-36H,9-12,15H2,1-8H3/b28-14-,30-16-.

What are the key properties of methyl 3-[(2Z)-2-[[5-[[5-[(Z)-(5-bromo-3-ethyl-4-methylpyrrol-2-ylidene)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4,5-dimethylpyrrol-3-yl]propanoate?

methyl 3-[(2Z)-2-[[5-[[5-[(Z)-(5-bromo-3-ethyl-4-methylpyrrol-2-ylidene)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4,5-dimethylpyrrol-3-yl]propanoate has a molecular weight of 591.59 g/mol, XLogP of 8.07, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(2Z)-2-[[5-[[5-[(Z)-(5-bromo-3-ethyl-4-methylpyrrol-2-ylidene)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4,5-dimethylpyrrol-3-yl]propanoate is sourced from PubChem (CID 164672975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).