methyl 3-[2-[[4-acetyl-5-[[5-(2,2-dicyanoethenyl)-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrol-2-yl]methyl]-5-(2,2-dicyanoethenyl)-4-methyl-1H-pyrrol-3-yl]propanoate

C35H35N7O5 — CID 548666

About methyl 3-[2-[[4-acetyl-5-[[5-(2,2-dicyanoethenyl)-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrol-2-yl]methyl]-5-(2,2-dicyanoethenyl)-4-methyl-1H-pyrrol-3-yl]propanoate

methyl 3-[2-[[4-acetyl-5-[[5-(2,2-dicyanoethenyl)-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrol-2-yl]methyl]-5-(2,2-dicyanoethenyl)-4-methyl-1H-pyrrol-3-yl]propanoate (PubChem CID 548666) has the molecular formula C35H35N7O5 and a molecular weight of 633.71 g/mol. Its IUPAC name is methyl 3-[2-[[4-acetyl-5-[[5-(2,2-dicyanoethenyl)-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrol-2-yl]methyl]-5-(2,2-dicyanoethenyl)-4-methyl-1H-pyrrol-3-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[2-[[4-acetyl-5-[[5-(2,2-dicyanoethenyl)-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrol-2-yl]methyl]-5-(2,2-dicyanoethenyl)-4-methyl-1H-pyrrol-3-yl]propanoate
• PubChem CID: 548666
• Molecular Formula: C35H35N7O5
• Molecular Weight: 633.71 g/mol
• Exact Mass: 633.27
• IUPAC Name: methyl 3-[2-[[4-acetyl-5-[[5-(2,2-dicyanoethenyl)-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrol-2-yl]methyl]-5-(2,2-dicyanoethenyl)-4-methyl-1H-pyrrol-3-yl]propanoate
• SMILES: COC(=O)CCc1c(Cc2[nH]c(Cc3[nH]c(C=C(C#N)C#N)c(C)c3CCC(=O)OC)c(C(C)=O)c2C)[nH]c(C=C(C#N)C#N)c1C
• InChI: InChI=1S/C35H35N7O5/c1-19-25(7-9-33(44)46-5)30(40-27(19)11-23(15-36)16-37)13-29-21(3)35(22(4)43)32(42-29)14-31-26(8-10-34(45)47-6)20(2)28(41-31)12-24(17-38)18-39/h11-12,40-42H,7-10,13-14H2,1-6H3
• InChIKey: NCNZZSDVGXOBGY-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 212.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.71
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[[4-acetyl-5-[[5-(2,2-dicyanoethenyl)-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrol-2-yl]methyl]-5-(2,2-dicyanoethenyl)-4-methyl-1H-pyrrol-3-yl]propanoate?

The IUPAC name of methyl 3-[2-[[4-acetyl-5-[[5-(2,2-dicyanoethenyl)-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrol-2-yl]methyl]-5-(2,2-dicyanoethenyl)-4-methyl-1H-pyrrol-3-yl]propanoate (CID 548666) is methyl 3-[2-[[4-acetyl-5-[[5-(2,2-dicyanoethenyl)-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrol-2-yl]methyl]-5-(2,2-dicyanoethenyl)-4-methyl-1H-pyrrol-3-yl]propanoate.

What is the SMILES notation for methyl 3-[2-[[4-acetyl-5-[[5-(2,2-dicyanoethenyl)-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrol-2-yl]methyl]-5-(2,2-dicyanoethenyl)-4-methyl-1H-pyrrol-3-yl]propanoate?

The canonical SMILES for methyl 3-[2-[[4-acetyl-5-[[5-(2,2-dicyanoethenyl)-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrol-2-yl]methyl]-5-(2,2-dicyanoethenyl)-4-methyl-1H-pyrrol-3-yl]propanoate is COC(=O)CCc1c(Cc2[nH]c(Cc3[nH]c(C=C(C#N)C#N)c(C)c3CCC(=O)OC)c(C(C)=O)c2C)[nH]c(C=C(C#N)C#N)c1C.

What is the InChIKey of methyl 3-[2-[[4-acetyl-5-[[5-(2,2-dicyanoethenyl)-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrol-2-yl]methyl]-5-(2,2-dicyanoethenyl)-4-methyl-1H-pyrrol-3-yl]propanoate?

The InChIKey is NCNZZSDVGXOBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N7O5/c1-19-25(7-9-33(44)46-5)30(40-27(19)11-23(15-36)16-37)13-29-21(3)35(22(4)43)32(42-29)14-31-26(8-10-34(45)47-6)20(2)28(41-31)12-24(17-38)18-39/h11-12,40-42H,7-10,13-14H2,1-6H3.

What are the key properties of methyl 3-[2-[[4-acetyl-5-[[5-(2,2-dicyanoethenyl)-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrol-2-yl]methyl]-5-(2,2-dicyanoethenyl)-4-methyl-1H-pyrrol-3-yl]propanoate?

methyl 3-[2-[[4-acetyl-5-[[5-(2,2-dicyanoethenyl)-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrol-2-yl]methyl]-5-(2,2-dicyanoethenyl)-4-methyl-1H-pyrrol-3-yl]propanoate has a molecular weight of 633.71 g/mol, XLogP of 5.05, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-[[4-acetyl-5-[[5-(2,2-dicyanoethenyl)-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrol-2-yl]methyl]-5-(2,2-dicyanoethenyl)-4-methyl-1H-pyrrol-3-yl]propanoate is sourced from PubChem (CID 548666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).