methyl 10-[5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-10-oxodecanoate;hydrochloride

C27H36ClN3O4 — CID 135540857

IUPACmethyl 10-[5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-10-oxodecanoate;hydrochloride
SMILESCOC(=O)CCCCCCCCC(=O)c1c(C)[nH]c(/C=C2\N=C(c3ccc[nH]3)C=C2OC)c1C.Cl
InChIInChI=1S/C27H35N3O4.ClH/c1-18-21(16-23-25(33-3)17-22(30-23)20-12-11-15-28-20)29-19(2)27(18)24(31)13-9-7-5-6-8-10-14-26(32)34-4;/h11-12,15-17,28-29H,5-10,13-14H2,1-4H3;1H/b23-16-;
InChIKeyIFDXCSTXUOBXBE-YGCQTIHHSA-N
MW502.06 g/mol
LogP6.23
Rot. Bonds13

About methyl 10-[5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-10-oxodecanoate;hydrochloride

methyl 10-[5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-10-oxodecanoate;hydrochloride (PubChem CID 135540857) has the molecular formula C27H36ClN3O4 and a molecular weight of 502.06 g/mol. Its IUPAC name is methyl 10-[5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-10-oxodecanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 10-[5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-10-oxodecanoate;hydrochloride
PubChem CID135540857
Molecular FormulaC27H36ClN3O4
Molecular Weight502.06 g/mol
Exact Mass501.24
IUPAC Namemethyl 10-[5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-10-oxodecanoate;hydrochloride
SMILESCOC(=O)CCCCCCCCC(=O)c1c(C)[nH]c(/C=C2\N=C(c3ccc[nH]3)C=C2OC)c1C.Cl
InChIInChI=1S/C27H35N3O4.ClH/c1-18-21(16-23-25(33-3)17-22(30-23)20-12-11-15-28-20)29-19(2)27(18)24(31)13-9-7-5-6-8-10-14-26(32)34-4;/h11-12,15-17,28-29H,5-10,13-14H2,1-4H3;1H/b23-16-;
InChIKeyIFDXCSTXUOBXBE-YGCQTIHHSA-N
XLogP6.23
TPSA96.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.06
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 10-[5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-10-oxodecanoate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 10-[5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-10-oxodecanoate;hydrochloride?
The IUPAC name of methyl 10-[5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-10-oxodecanoate;hydrochloride (CID 135540857) is methyl 10-[5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-10-oxodecanoate;hydrochloride.
What is the SMILES notation for methyl 10-[5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-10-oxodecanoate;hydrochloride?
The canonical SMILES for methyl 10-[5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-10-oxodecanoate;hydrochloride is COC(=O)CCCCCCCCC(=O)c1c(C)[nH]c(/C=C2\N=C(c3ccc[nH]3)C=C2OC)c1C.Cl.
What is the InChIKey of methyl 10-[5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-10-oxodecanoate;hydrochloride?
The InChIKey is IFDXCSTXUOBXBE-YGCQTIHHSA-N. The full InChI is InChI=1S/C27H35N3O4.ClH/c1-18-21(16-23-25(33-3)17-22(30-23)20-12-11-15-28-20)29-19(2)27(18)24(31)13-9-7-5-6-8-10-14-26(32)34-4;/h11-12,15-17,28-29H,5-10,13-14H2,1-4H3;1H/b23-16-;.
What are the key properties of methyl 10-[5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-10-oxodecanoate;hydrochloride?
methyl 10-[5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-10-oxodecanoate;hydrochloride has a molecular weight of 502.06 g/mol, XLogP of 6.23, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 10-[5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-10-oxodecanoate;hydrochloride is sourced from PubChem (CID 135540857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).