methyl 6-[5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-6-oxohexanoate;hydrochloride

About methyl 6-[5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-6-oxohexanoate;hydrochloride

methyl 6-[5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-6-oxohexanoate;hydrochloride (PubChem CID 135540853) has the molecular formula C23H28ClN3O4 and a molecular weight of 445.95 g/mol. Its IUPAC name is methyl 6-[5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-6-oxohexanoate;hydrochloride.

Molecular Properties

Compound Name	methyl 6-[5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-6-oxohexanoate;hydrochloride
PubChem CID	135540853
Molecular Formula	C23H28ClN3O4
Molecular Weight	445.95 g/mol
Exact Mass	445.18
IUPAC Name	methyl 6-[5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-6-oxohexanoate;hydrochloride
SMILES	COC(=O)CCCCC(=O)c1c(C)[nH]c(/C=C2\N=C(c3ccc[nH]3)C=C2OC)c1C.Cl
InChI	InChI=1S/C23H27N3O4.ClH/c1-14-17(12-19-21(29-3)13-18(26-19)16-8-7-11-24-16)25-15(2)23(14)20(27)9-5-6-10-22(28)30-4;/h7-8,11-13,24-25H,5-6,9-10H2,1-4H3;1H/b19-12-;
InChIKey	IJEGNTASCRUHGU-JHMJKTBASA-N
XLogP	4.67
TPSA	96.54 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	9
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.95
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl 6-[5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-6-oxohexanoate;hydrochloride?

The IUPAC name of methyl 6-[5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-6-oxohexanoate;hydrochloride (CID 135540853) is methyl 6-[5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-6-oxohexanoate;hydrochloride.

What is the SMILES notation for methyl 6-[5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-6-oxohexanoate;hydrochloride?

The canonical SMILES for methyl 6-[5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-6-oxohexanoate;hydrochloride is COC(=O)CCCCC(=O)c1c(C)[nH]c(/C=C2\N=C(c3ccc[nH]3)C=C2OC)c1C.Cl.

What is the InChIKey of methyl 6-[5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-6-oxohexanoate;hydrochloride?

The InChIKey is IJEGNTASCRUHGU-JHMJKTBASA-N. The full InChI is InChI=1S/C23H27N3O4.ClH/c1-14-17(12-19-21(29-3)13-18(26-19)16-8-7-11-24-16)25-15(2)23(14)20(27)9-5-6-10-22(28)30-4;/h7-8,11-13,24-25H,5-6,9-10H2,1-4H3;1H/b19-12-;.

What are the key properties of methyl 6-[5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-6-oxohexanoate;hydrochloride?

methyl 6-[5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-6-oxohexanoate;hydrochloride has a molecular weight of 445.95 g/mol, XLogP of 4.67, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-6-oxohexanoate;hydrochloride is sourced from PubChem (CID 135540853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).