methyl 3-[(5Z)-5-[(5-amino-4-ethenyl-3-methylfuran-2-yl)methylidene]-2-[(Z)-[5-iodo-3-(3-methoxy-3-oxopropyl)-4-methylpyrrol-2-ylidene]methyl]-4-methylpyrrol-3-yl]propanoate

C27H30IN3O5 — CID 10841325

IUPACmethyl 3-[(5Z)-5-[(5-amino-4-ethenyl-3-methylfuran-2-yl)methylidene]-2-[(Z)-[5-iodo-3-(3-methoxy-3-oxopropyl)-4-methylpyrrol-2-ylidene]methyl]-4-methylpyrrol-3-yl]propanoate
SMILESC=Cc1c(N)oc(/C=C2\N=C(/C=C3\N=C(I)C(C)=C3CCC(=O)OC)C(CCC(=O)OC)=C2C)c1C
InChIInChI=1S/C27H30IN3O5/c1-7-17-15(3)23(36-27(17)29)13-20-14(2)18(8-10-24(32)34-5)21(30-20)12-22-19(9-11-25(33)35-6)16(4)26(28)31-22/h7,12-13H,1,8-11,29H2,2-6H3/b20-13-,22-12-
InChIKeyYQBZWIXGIFCACO-KTRTWHPNSA-N
MW603.46 g/mol
LogP5.88
Rot. Bonds9

About methyl 3-[(5Z)-5-[(5-amino-4-ethenyl-3-methylfuran-2-yl)methylidene]-2-[(Z)-[5-iodo-3-(3-methoxy-3-oxopropyl)-4-methylpyrrol-2-ylidene]methyl]-4-methylpyrrol-3-yl]propanoate

methyl 3-[(5Z)-5-[(5-amino-4-ethenyl-3-methylfuran-2-yl)methylidene]-2-[(Z)-[5-iodo-3-(3-methoxy-3-oxopropyl)-4-methylpyrrol-2-ylidene]methyl]-4-methylpyrrol-3-yl]propanoate (PubChem CID 10841325) has the molecular formula C27H30IN3O5 and a molecular weight of 603.46 g/mol. Its IUPAC name is methyl 3-[(5Z)-5-[(5-amino-4-ethenyl-3-methylfuran-2-yl)methylidene]-2-[(Z)-[5-iodo-3-(3-methoxy-3-oxopropyl)-4-methylpyrrol-2-ylidene]methyl]-4-methylpyrrol-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(5Z)-5-[(5-amino-4-ethenyl-3-methylfuran-2-yl)methylidene]-2-[(Z)-[5-iodo-3-(3-methoxy-3-oxopropyl)-4-methylpyrrol-2-ylidene]methyl]-4-methylpyrrol-3-yl]propanoate
PubChem CID10841325
Molecular FormulaC27H30IN3O5
Molecular Weight603.46 g/mol
Exact Mass603.12
IUPAC Namemethyl 3-[(5Z)-5-[(5-amino-4-ethenyl-3-methylfuran-2-yl)methylidene]-2-[(Z)-[5-iodo-3-(3-methoxy-3-oxopropyl)-4-methylpyrrol-2-ylidene]methyl]-4-methylpyrrol-3-yl]propanoate
SMILESC=Cc1c(N)oc(/C=C2\N=C(/C=C3\N=C(I)C(C)=C3CCC(=O)OC)C(CCC(=O)OC)=C2C)c1C
InChIInChI=1S/C27H30IN3O5/c1-7-17-15(3)23(36-27(17)29)13-20-14(2)18(8-10-24(32)34-5)21(30-20)12-22-19(9-11-25(33)35-6)16(4)26(28)31-22/h7,12-13H,1,8-11,29H2,2-6H3/b20-13-,22-12-
InChIKeyYQBZWIXGIFCACO-KTRTWHPNSA-N
XLogP5.88
TPSA116.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.46
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 3-[(5Z)-5-[(5-amino-4-ethenyl-3-methylfuran-2-yl)methylidene]-2-[(Z)-[5-iodo-3-(3-methoxy-3-oxopropyl)-4-methylpyrrol-2-ylidene]methyl]-4-methylpyrrol-3-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5Z)-5-[(5-amino-4-ethenyl-3-methylfuran-2-yl)methylidene]-2-[(Z)-[5-iodo-3-(3-methoxy-3-oxopropyl)-4-methylpyrrol-2-ylidene]methyl]-4-methylpyrrol-3-yl]propanoate?
The IUPAC name of methyl 3-[(5Z)-5-[(5-amino-4-ethenyl-3-methylfuran-2-yl)methylidene]-2-[(Z)-[5-iodo-3-(3-methoxy-3-oxopropyl)-4-methylpyrrol-2-ylidene]methyl]-4-methylpyrrol-3-yl]propanoate (CID 10841325) is methyl 3-[(5Z)-5-[(5-amino-4-ethenyl-3-methylfuran-2-yl)methylidene]-2-[(Z)-[5-iodo-3-(3-methoxy-3-oxopropyl)-4-methylpyrrol-2-ylidene]methyl]-4-methylpyrrol-3-yl]propanoate.
What is the SMILES notation for methyl 3-[(5Z)-5-[(5-amino-4-ethenyl-3-methylfuran-2-yl)methylidene]-2-[(Z)-[5-iodo-3-(3-methoxy-3-oxopropyl)-4-methylpyrrol-2-ylidene]methyl]-4-methylpyrrol-3-yl]propanoate?
The canonical SMILES for methyl 3-[(5Z)-5-[(5-amino-4-ethenyl-3-methylfuran-2-yl)methylidene]-2-[(Z)-[5-iodo-3-(3-methoxy-3-oxopropyl)-4-methylpyrrol-2-ylidene]methyl]-4-methylpyrrol-3-yl]propanoate is C=Cc1c(N)oc(/C=C2\N=C(/C=C3\N=C(I)C(C)=C3CCC(=O)OC)C(CCC(=O)OC)=C2C)c1C.
What is the InChIKey of methyl 3-[(5Z)-5-[(5-amino-4-ethenyl-3-methylfuran-2-yl)methylidene]-2-[(Z)-[5-iodo-3-(3-methoxy-3-oxopropyl)-4-methylpyrrol-2-ylidene]methyl]-4-methylpyrrol-3-yl]propanoate?
The InChIKey is YQBZWIXGIFCACO-KTRTWHPNSA-N. The full InChI is InChI=1S/C27H30IN3O5/c1-7-17-15(3)23(36-27(17)29)13-20-14(2)18(8-10-24(32)34-5)21(30-20)12-22-19(9-11-25(33)35-6)16(4)26(28)31-22/h7,12-13H,1,8-11,29H2,2-6H3/b20-13-,22-12-.
What are the key properties of methyl 3-[(5Z)-5-[(5-amino-4-ethenyl-3-methylfuran-2-yl)methylidene]-2-[(Z)-[5-iodo-3-(3-methoxy-3-oxopropyl)-4-methylpyrrol-2-ylidene]methyl]-4-methylpyrrol-3-yl]propanoate?
methyl 3-[(5Z)-5-[(5-amino-4-ethenyl-3-methylfuran-2-yl)methylidene]-2-[(Z)-[5-iodo-3-(3-methoxy-3-oxopropyl)-4-methylpyrrol-2-ylidene]methyl]-4-methylpyrrol-3-yl]propanoate has a molecular weight of 603.46 g/mol, XLogP of 5.88, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5Z)-5-[(5-amino-4-ethenyl-3-methylfuran-2-yl)methylidene]-2-[(Z)-[5-iodo-3-(3-methoxy-3-oxopropyl)-4-methylpyrrol-2-ylidene]methyl]-4-methylpyrrol-3-yl]propanoate is sourced from PubChem (CID 10841325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).