methyl 3-[(5Z)-4-(2-cyanoethyl)-5-[[5-[(Z)-[(5Z)-5-[(5-cyano-4,4,5-trimethyl-3H-pyrrol-2-yl)methylidene]-3,4-dimethylpyrrol-2-ylidene]methyl]-3,4-dimethyl-1H-pyrrol-2-yl]methylidene]-2-iodopyrrol-3-yl]propanoate

C34H39IN6O2 — CID 164677823

IUPACmethyl 3-[(5Z)-4-(2-cyanoethyl)-5-[[5-[(Z)-[(5Z)-5-[(5-cyano-4,4,5-trimethyl-3H-pyrrol-2-yl)methylidene]-3,4-dimethylpyrrol-2-ylidene]methyl]-3,4-dimethyl-1H-pyrrol-2-yl]methylidene]-2-iodopyrrol-3-yl]propanoate
SMILESCOC(=O)CCC1=C(CCC#N)/C(=C/c2[nH]c(/C=c3\[nH]/c(=C\C4=NC(C)(C#N)C(C)(C)C4)c(C)c3C)c(C)c2C)N=C1I
InChIInChI=1S/C34H39IN6O2/c1-19-20(2)27(38-26(19)14-23-17-33(5,6)34(7,18-37)41-23)15-28-21(3)22(4)29(39-28)16-30-24(10-9-13-36)25(32(35)40-30)11-12-31(42)43-8/h14-16,38-39H,9-12,17H2,1-8H3/b26-14-,27-15-,30-16-
InChIKeyQIWNOBJDRQMAGE-SHTFPRRWSA-N
MW690.63 g/mol
LogP6.08
Rot. Bonds8

About methyl 3-[(5Z)-4-(2-cyanoethyl)-5-[[5-[(Z)-[(5Z)-5-[(5-cyano-4,4,5-trimethyl-3H-pyrrol-2-yl)methylidene]-3,4-dimethylpyrrol-2-ylidene]methyl]-3,4-dimethyl-1H-pyrrol-2-yl]methylidene]-2-iodopyrrol-3-yl]propanoate

methyl 3-[(5Z)-4-(2-cyanoethyl)-5-[[5-[(Z)-[(5Z)-5-[(5-cyano-4,4,5-trimethyl-3H-pyrrol-2-yl)methylidene]-3,4-dimethylpyrrol-2-ylidene]methyl]-3,4-dimethyl-1H-pyrrol-2-yl]methylidene]-2-iodopyrrol-3-yl]propanoate (PubChem CID 164677823) has the molecular formula C34H39IN6O2 and a molecular weight of 690.63 g/mol. Its IUPAC name is methyl 3-[(5Z)-4-(2-cyanoethyl)-5-[[5-[(Z)-[(5Z)-5-[(5-cyano-4,4,5-trimethyl-3H-pyrrol-2-yl)methylidene]-3,4-dimethylpyrrol-2-ylidene]methyl]-3,4-dimethyl-1H-pyrrol-2-yl]methylidene]-2-iodopyrrol-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(5Z)-4-(2-cyanoethyl)-5-[[5-[(Z)-[(5Z)-5-[(5-cyano-4,4,5-trimethyl-3H-pyrrol-2-yl)methylidene]-3,4-dimethylpyrrol-2-ylidene]methyl]-3,4-dimethyl-1H-pyrrol-2-yl]methylidene]-2-iodopyrrol-3-yl]propanoate
PubChem CID164677823
Molecular FormulaC34H39IN6O2
Molecular Weight690.63 g/mol
Exact Mass690.22
IUPAC Namemethyl 3-[(5Z)-4-(2-cyanoethyl)-5-[[5-[(Z)-[(5Z)-5-[(5-cyano-4,4,5-trimethyl-3H-pyrrol-2-yl)methylidene]-3,4-dimethylpyrrol-2-ylidene]methyl]-3,4-dimethyl-1H-pyrrol-2-yl]methylidene]-2-iodopyrrol-3-yl]propanoate
SMILESCOC(=O)CCC1=C(CCC#N)/C(=C/c2[nH]c(/C=c3\[nH]/c(=C\C4=NC(C)(C#N)C(C)(C)C4)c(C)c3C)c(C)c2C)N=C1I
InChIInChI=1S/C34H39IN6O2/c1-19-20(2)27(38-26(19)14-23-17-33(5,6)34(7,18-37)41-23)15-28-21(3)22(4)29(39-28)16-30-24(10-9-13-36)25(32(35)40-30)11-12-31(42)43-8/h14-16,38-39H,9-12,17H2,1-8H3/b26-14-,27-15-,30-16-
InChIKeyQIWNOBJDRQMAGE-SHTFPRRWSA-N
XLogP6.08
TPSA130.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.63
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[(5Z)-4-(2-cyanoethyl)-5-[[5-[(Z)-[(5Z)-5-[(5-cyano-4,4,5-trimethyl-3H-pyrrol-2-yl)methylidene]-3,4-dimethylpyrrol-2-ylidene]methyl]-3,4-dimethyl-1H-pyrrol-2-yl]methylidene]-2-iodopyrrol-3-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5Z)-4-(2-cyanoethyl)-5-[[5-[(Z)-[(5Z)-5-[(5-cyano-4,4,5-trimethyl-3H-pyrrol-2-yl)methylidene]-3,4-dimethylpyrrol-2-ylidene]methyl]-3,4-dimethyl-1H-pyrrol-2-yl]methylidene]-2-iodopyrrol-3-yl]propanoate?
The IUPAC name of methyl 3-[(5Z)-4-(2-cyanoethyl)-5-[[5-[(Z)-[(5Z)-5-[(5-cyano-4,4,5-trimethyl-3H-pyrrol-2-yl)methylidene]-3,4-dimethylpyrrol-2-ylidene]methyl]-3,4-dimethyl-1H-pyrrol-2-yl]methylidene]-2-iodopyrrol-3-yl]propanoate (CID 164677823) is methyl 3-[(5Z)-4-(2-cyanoethyl)-5-[[5-[(Z)-[(5Z)-5-[(5-cyano-4,4,5-trimethyl-3H-pyrrol-2-yl)methylidene]-3,4-dimethylpyrrol-2-ylidene]methyl]-3,4-dimethyl-1H-pyrrol-2-yl]methylidene]-2-iodopyrrol-3-yl]propanoate.
What is the SMILES notation for methyl 3-[(5Z)-4-(2-cyanoethyl)-5-[[5-[(Z)-[(5Z)-5-[(5-cyano-4,4,5-trimethyl-3H-pyrrol-2-yl)methylidene]-3,4-dimethylpyrrol-2-ylidene]methyl]-3,4-dimethyl-1H-pyrrol-2-yl]methylidene]-2-iodopyrrol-3-yl]propanoate?
The canonical SMILES for methyl 3-[(5Z)-4-(2-cyanoethyl)-5-[[5-[(Z)-[(5Z)-5-[(5-cyano-4,4,5-trimethyl-3H-pyrrol-2-yl)methylidene]-3,4-dimethylpyrrol-2-ylidene]methyl]-3,4-dimethyl-1H-pyrrol-2-yl]methylidene]-2-iodopyrrol-3-yl]propanoate is COC(=O)CCC1=C(CCC#N)/C(=C/c2[nH]c(/C=c3\[nH]/c(=C\C4=NC(C)(C#N)C(C)(C)C4)c(C)c3C)c(C)c2C)N=C1I.
What is the InChIKey of methyl 3-[(5Z)-4-(2-cyanoethyl)-5-[[5-[(Z)-[(5Z)-5-[(5-cyano-4,4,5-trimethyl-3H-pyrrol-2-yl)methylidene]-3,4-dimethylpyrrol-2-ylidene]methyl]-3,4-dimethyl-1H-pyrrol-2-yl]methylidene]-2-iodopyrrol-3-yl]propanoate?
The InChIKey is QIWNOBJDRQMAGE-SHTFPRRWSA-N. The full InChI is InChI=1S/C34H39IN6O2/c1-19-20(2)27(38-26(19)14-23-17-33(5,6)34(7,18-37)41-23)15-28-21(3)22(4)29(39-28)16-30-24(10-9-13-36)25(32(35)40-30)11-12-31(42)43-8/h14-16,38-39H,9-12,17H2,1-8H3/b26-14-,27-15-,30-16-.
What are the key properties of methyl 3-[(5Z)-4-(2-cyanoethyl)-5-[[5-[(Z)-[(5Z)-5-[(5-cyano-4,4,5-trimethyl-3H-pyrrol-2-yl)methylidene]-3,4-dimethylpyrrol-2-ylidene]methyl]-3,4-dimethyl-1H-pyrrol-2-yl]methylidene]-2-iodopyrrol-3-yl]propanoate?
methyl 3-[(5Z)-4-(2-cyanoethyl)-5-[[5-[(Z)-[(5Z)-5-[(5-cyano-4,4,5-trimethyl-3H-pyrrol-2-yl)methylidene]-3,4-dimethylpyrrol-2-ylidene]methyl]-3,4-dimethyl-1H-pyrrol-2-yl]methylidene]-2-iodopyrrol-3-yl]propanoate has a molecular weight of 690.63 g/mol, XLogP of 6.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5Z)-4-(2-cyanoethyl)-5-[[5-[(Z)-[(5Z)-5-[(5-cyano-4,4,5-trimethyl-3H-pyrrol-2-yl)methylidene]-3,4-dimethylpyrrol-2-ylidene]methyl]-3,4-dimethyl-1H-pyrrol-2-yl]methylidene]-2-iodopyrrol-3-yl]propanoate is sourced from PubChem (CID 164677823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).