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

C19H22ClN3O3 — CID 135540850

IUPACethyl 5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1c(C)[nH]c(/C=C2\N=C(c3ccc[nH]3)C=C2OC)c1C.Cl
InChIInChI=1S/C19H21N3O3.ClH/c1-5-25-19(23)18-11(2)14(21-12(18)3)9-16-17(24-4)10-15(22-16)13-7-6-8-20-13;/h6-10,20-21H,5H2,1-4H3;1H/b16-9-;
InChIKeyDZGCLXNHZPGYSR-LFMIJCLESA-N
MW375.86 g/mol
LogP3.93
Rot. Bonds5

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

ethyl 5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate;hydrochloride (PubChem CID 135540850) has the molecular formula C19H22ClN3O3 and a molecular weight of 375.86 g/mol. Its IUPAC name is ethyl 5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate;hydrochloride
PubChem CID135540850
Molecular FormulaC19H22ClN3O3
Molecular Weight375.86 g/mol
Exact Mass375.13
IUPAC Nameethyl 5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1c(C)[nH]c(/C=C2\N=C(c3ccc[nH]3)C=C2OC)c1C.Cl
InChIInChI=1S/C19H21N3O3.ClH/c1-5-25-19(23)18-11(2)14(21-12(18)3)9-16-17(24-4)10-15(22-16)13-7-6-8-20-13;/h6-10,20-21H,5H2,1-4H3;1H/b16-9-;
InChIKeyDZGCLXNHZPGYSR-LFMIJCLESA-N
XLogP3.93
TPSA79.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

Ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 137481
Ethyl 2-methyl-3-pyrrolecarboxylate
CID 136747
ethyl 4-benzyl-2-methyl-1H-pyrrole-3-carboxylate
CID 2526776
ethyl 2-[2-(methylamino)-2-oxoethyl]-1H-pyrrole-3-carboxylate
CID 325181
ethyl 4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate
CID 10613858
ethyl 4-methyl-5-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate
CID 44333715
Methyl 2-ethyl-1H-pyrrole-3-carboxylate
CID 74889211
Ethyl 5-methyl-1H-pyrrole-3-carboxylate
CID 12586753
ethyl 5-cyano-1H-pyrrole-3-carboxylate
CID 129780884
Ethyl 4-(pyridin-4-yl)-1H-pyrrole-3-carboxylate
CID 479474
C2 carbonyl plus ester, prodigiosine
CID 135540843
C4 ester, HCl salt
CID 135540853

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate;hydrochloride?
The IUPAC name of ethyl 5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate;hydrochloride (CID 135540850) is ethyl 5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate;hydrochloride?
The canonical SMILES for ethyl 5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate;hydrochloride is CCOC(=O)c1c(C)[nH]c(/C=C2\N=C(c3ccc[nH]3)C=C2OC)c1C.Cl.
What is the InChIKey of ethyl 5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate;hydrochloride?
The InChIKey is DZGCLXNHZPGYSR-LFMIJCLESA-N. The full InChI is InChI=1S/C19H21N3O3.ClH/c1-5-25-19(23)18-11(2)14(21-12(18)3)9-16-17(24-4)10-15(22-16)13-7-6-8-20-13;/h6-10,20-21H,5H2,1-4H3;1H/b16-9-;.
What are the key properties of ethyl 5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate;hydrochloride?
ethyl 5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate;hydrochloride has a molecular weight of 375.86 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate;hydrochloride is sourced from PubChem (CID 135540850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).