3-methoxy-2-[[5-(5-phenoxypentyl)-1H-pyrrol-2-yl]methylidene]-5-(1H-pyrrol-2-yl)pyrrole;hydrochloride

C25H28ClN3O2 — CID 172851640

IUPAC3-methoxy-2-[[5-(5-phenoxypentyl)-1H-pyrrol-2-yl]methylidene]-5-(1H-pyrrol-2-yl)pyrrole;hydrochloride
SMILESCOC1=CC(c2ccc[nH]2)=NC1=Cc1ccc(CCCCCOc2ccccc2)[nH]1.Cl
InChIInChI=1S/C25H27N3O2.ClH/c1-29-25-18-23(22-12-8-15-26-22)28-24(25)17-20-14-13-19(27-20)9-4-3-7-16-30-21-10-5-2-6-11-21;/h2,5-6,8,10-15,17-18,26-27H,3-4,7,9,16H2,1H3;1H
InChIKeyQCFKMARMHSNLKD-UHFFFAOYSA-N
MW437.97 g/mol
LogP5.93
Rot. Bonds10

About 3-methoxy-2-[[5-(5-phenoxypentyl)-1H-pyrrol-2-yl]methylidene]-5-(1H-pyrrol-2-yl)pyrrole;hydrochloride

3-methoxy-2-[[5-(5-phenoxypentyl)-1H-pyrrol-2-yl]methylidene]-5-(1H-pyrrol-2-yl)pyrrole;hydrochloride (PubChem CID 172851640) has the molecular formula C25H28ClN3O2 and a molecular weight of 437.97 g/mol. Its IUPAC name is 3-methoxy-2-[[5-(5-phenoxypentyl)-1H-pyrrol-2-yl]methylidene]-5-(1H-pyrrol-2-yl)pyrrole;hydrochloride.

Molecular Properties

Compound Name3-methoxy-2-[[5-(5-phenoxypentyl)-1H-pyrrol-2-yl]methylidene]-5-(1H-pyrrol-2-yl)pyrrole;hydrochloride
PubChem CID172851640
Molecular FormulaC25H28ClN3O2
Molecular Weight437.97 g/mol
Exact Mass437.19
IUPAC Name3-methoxy-2-[[5-(5-phenoxypentyl)-1H-pyrrol-2-yl]methylidene]-5-(1H-pyrrol-2-yl)pyrrole;hydrochloride
SMILESCOC1=CC(c2ccc[nH]2)=NC1=Cc1ccc(CCCCCOc2ccccc2)[nH]1.Cl
InChIInChI=1S/C25H27N3O2.ClH/c1-29-25-18-23(22-12-8-15-26-22)28-24(25)17-20-14-13-19(27-20)9-4-3-7-16-30-21-10-5-2-6-11-21;/h2,5-6,8,10-15,17-18,26-27H,3-4,7,9,16H2,1H3;1H
InChIKeyQCFKMARMHSNLKD-UHFFFAOYSA-N
XLogP5.93
TPSA62.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.97
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-(5-phenoxypentyl)-1H-pyrrol-2-yl]methylidene]-3-propoxy-5-(1H-pyrrol-2-yl)pyrrole
CID 152780873
(2Z)-2-[(5-decyl-1H-pyrrol-2-yl)methylidene]-3-ethoxy-5-(1H-pyrrol-2-yl)pyrrole
CID 135704039
(2Z)-3-methoxy-2-[(5-methyl-1H-pyrrol-2-yl)methylidene]-5-(1H-pyrrol-2-yl)pyrrole
CID 145180865
2-[(5-benzyl-1H-pyrrol-2-yl)methylidene]-3-phenylmethoxy-5-(1H-pyrrol-2-yl)pyrrole
CID 136834293
2-[(5-hexyl-3-methyl-1H-pyrrol-2-yl)methylidene]-3-methoxy-5-(1H-pyrrol-2-yl)pyrrole
CID 136504340
2-[(5-decyl-1H-pyrrol-2-yl)methylidene]-3-ethoxy-5-(5-methyl-1H-pyrrol-2-yl)pyrrole;hydrochloride
CID 70136775
(2Z)-3-phenylmethoxy-2-[(5-propan-2-yl-1H-pyrrol-2-yl)methylidene]-5-(1H-pyrrol-2-yl)pyrrole
CID 135544020
(2E)-3-methoxy-2-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]-5-(1H-pyrrol-2-yl)pyrrole
CID 135762094
2-[[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-1,3-dimethylindole
CID 136655899
ethyl 5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 135540842
(2S)-2-ethyl-13-[[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-12-azabicyclo[9.2.1]tetradeca-1(13),11(14)-diene
CID 169423615
(2Z)-5-(1H-pyrrol-2-yl)-2-[(5-undecyl-1H-pyrrol-2-yl)methylidene]-1H-pyrrol-3-one
CID 10714765

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[[5-(5-phenoxypentyl)-1H-pyrrol-2-yl]methylidene]-5-(1H-pyrrol-2-yl)pyrrole;hydrochloride?
The IUPAC name of 3-methoxy-2-[[5-(5-phenoxypentyl)-1H-pyrrol-2-yl]methylidene]-5-(1H-pyrrol-2-yl)pyrrole;hydrochloride (CID 172851640) is 3-methoxy-2-[[5-(5-phenoxypentyl)-1H-pyrrol-2-yl]methylidene]-5-(1H-pyrrol-2-yl)pyrrole;hydrochloride.
What is the SMILES notation for 3-methoxy-2-[[5-(5-phenoxypentyl)-1H-pyrrol-2-yl]methylidene]-5-(1H-pyrrol-2-yl)pyrrole;hydrochloride?
The canonical SMILES for 3-methoxy-2-[[5-(5-phenoxypentyl)-1H-pyrrol-2-yl]methylidene]-5-(1H-pyrrol-2-yl)pyrrole;hydrochloride is COC1=CC(c2ccc[nH]2)=NC1=Cc1ccc(CCCCCOc2ccccc2)[nH]1.Cl.
What is the InChIKey of 3-methoxy-2-[[5-(5-phenoxypentyl)-1H-pyrrol-2-yl]methylidene]-5-(1H-pyrrol-2-yl)pyrrole;hydrochloride?
The InChIKey is QCFKMARMHSNLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2.ClH/c1-29-25-18-23(22-12-8-15-26-22)28-24(25)17-20-14-13-19(27-20)9-4-3-7-16-30-21-10-5-2-6-11-21;/h2,5-6,8,10-15,17-18,26-27H,3-4,7,9,16H2,1H3;1H.
What are the key properties of 3-methoxy-2-[[5-(5-phenoxypentyl)-1H-pyrrol-2-yl]methylidene]-5-(1H-pyrrol-2-yl)pyrrole;hydrochloride?
3-methoxy-2-[[5-(5-phenoxypentyl)-1H-pyrrol-2-yl]methylidene]-5-(1H-pyrrol-2-yl)pyrrole;hydrochloride has a molecular weight of 437.97 g/mol, XLogP of 5.93, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[[5-(5-phenoxypentyl)-1H-pyrrol-2-yl]methylidene]-5-(1H-pyrrol-2-yl)pyrrole;hydrochloride is sourced from PubChem (CID 172851640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).