methyl 4-[5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-oxobutanoate;hydrochloride

C21H24ClN3O4 — CID 135540843

IUPACmethyl 4-[5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-oxobutanoate;hydrochloride
SMILESCOC(=O)CCC(=O)c1c(C)[nH]c(/C=C2\N=C(c3ccc[nH]3)C=C2OC)c1C.Cl
InChIInChI=1S/C21H23N3O4.ClH/c1-12-15(23-13(2)21(12)18(25)7-8-20(26)28-4)10-17-19(27-3)11-16(24-17)14-6-5-9-22-14;/h5-6,9-11,22-23H,7-8H2,1-4H3;1H/b17-10-;
InChIKeyZWFPCOUWWCVGRD-HVHKRRFMSA-N
MW417.89 g/mol
LogP3.89
Rot. Bonds7

About methyl 4-[5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-oxobutanoate;hydrochloride

methyl 4-[5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-oxobutanoate;hydrochloride (PubChem CID 135540843) has the molecular formula C21H24ClN3O4 and a molecular weight of 417.89 g/mol. Its IUPAC name is methyl 4-[5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-oxobutanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-oxobutanoate;hydrochloride
PubChem CID135540843
Molecular FormulaC21H24ClN3O4
Molecular Weight417.89 g/mol
Exact Mass417.15
IUPAC Namemethyl 4-[5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-oxobutanoate;hydrochloride
SMILESCOC(=O)CCC(=O)c1c(C)[nH]c(/C=C2\N=C(c3ccc[nH]3)C=C2OC)c1C.Cl
InChIInChI=1S/C21H23N3O4.ClH/c1-12-15(23-13(2)21(12)18(25)7-8-20(26)28-4)10-17-19(27-3)11-16(24-17)14-6-5-9-22-14;/h5-6,9-11,22-23H,7-8H2,1-4H3;1H/b17-10-;
InChIKeyZWFPCOUWWCVGRD-HVHKRRFMSA-N
XLogP3.89
TPSA96.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.89
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-oxobutanoate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-oxobutanoate;hydrochloride?
The IUPAC name of methyl 4-[5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-oxobutanoate;hydrochloride (CID 135540843) is methyl 4-[5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-oxobutanoate;hydrochloride.
What is the SMILES notation for methyl 4-[5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-oxobutanoate;hydrochloride?
The canonical SMILES for methyl 4-[5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-oxobutanoate;hydrochloride is COC(=O)CCC(=O)c1c(C)[nH]c(/C=C2\N=C(c3ccc[nH]3)C=C2OC)c1C.Cl.
What is the InChIKey of methyl 4-[5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-oxobutanoate;hydrochloride?
The InChIKey is ZWFPCOUWWCVGRD-HVHKRRFMSA-N. The full InChI is InChI=1S/C21H23N3O4.ClH/c1-12-15(23-13(2)21(12)18(25)7-8-20(26)28-4)10-17-19(27-3)11-16(24-17)14-6-5-9-22-14;/h5-6,9-11,22-23H,7-8H2,1-4H3;1H/b17-10-;.
What are the key properties of methyl 4-[5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-oxobutanoate;hydrochloride?
methyl 4-[5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-oxobutanoate;hydrochloride has a molecular weight of 417.89 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-oxobutanoate;hydrochloride is sourced from PubChem (CID 135540843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).