2-[(5-hexyl-3-methyl-1H-pyrrol-2-yl)methylidene]-3-methoxy-5-(1H-pyrrol-2-yl)pyrrole

C21H27N3O — CID 136504340

IUPAC2-[(5-hexyl-3-methyl-1H-pyrrol-2-yl)methylidene]-3-methoxy-5-(1H-pyrrol-2-yl)pyrrole
SMILESCCCCCCc1cc(C)c(C=C2N=C(c3ccc[nH]3)C=C2OC)[nH]1
InChIInChI=1S/C21H27N3O/c1-4-5-6-7-9-16-12-15(2)18(23-16)13-20-21(25-3)14-19(24-20)17-10-8-11-22-17/h8,10-14,22-23H,4-7,9H2,1-3H3
InChIKeyNBMJRMCANYDGBI-UHFFFAOYSA-N
MW337.47 g/mol
LogP5.15
Rot. Bonds8

About 2-[(5-hexyl-3-methyl-1H-pyrrol-2-yl)methylidene]-3-methoxy-5-(1H-pyrrol-2-yl)pyrrole

2-[(5-hexyl-3-methyl-1H-pyrrol-2-yl)methylidene]-3-methoxy-5-(1H-pyrrol-2-yl)pyrrole (PubChem CID 136504340) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is 2-[(5-hexyl-3-methyl-1H-pyrrol-2-yl)methylidene]-3-methoxy-5-(1H-pyrrol-2-yl)pyrrole.

Molecular Properties

Compound Name2-[(5-hexyl-3-methyl-1H-pyrrol-2-yl)methylidene]-3-methoxy-5-(1H-pyrrol-2-yl)pyrrole
PubChem CID136504340
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name2-[(5-hexyl-3-methyl-1H-pyrrol-2-yl)methylidene]-3-methoxy-5-(1H-pyrrol-2-yl)pyrrole
SMILESCCCCCCc1cc(C)c(C=C2N=C(c3ccc[nH]3)C=C2OC)[nH]1
InChIInChI=1S/C21H27N3O/c1-4-5-6-7-9-16-12-15(2)18(23-16)13-20-21(25-3)14-19(24-20)17-10-8-11-22-17/h8,10-14,22-23H,4-7,9H2,1-3H3
InChIKeyNBMJRMCANYDGBI-UHFFFAOYSA-N
XLogP5.15
TPSA53.17 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.47
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-[(5-dodecyl-1H-pyrrol-2-yl)methylidene]-3-methoxy-5-(1H-pyrrol-2-yl)pyrrole
CID 135802867
zinc bis(3-methoxy-2-[(5-methyl-4-pentylpyrrol-1-id-2-yl)methylidene]-5-(1H-pyrrol-2-yl)pyrrole)
CID 135471925
(2Z)-2-[(5-decyl-1H-pyrrol-2-yl)methylidene]-3-ethoxy-5-(1H-pyrrol-2-yl)pyrrole
CID 135704039
3-propoxy-5-(1H-pyrrol-2-yl)-2-[(5-undecyl-1H-pyrrol-2-yl)methylidene]pyrrole
CID 136834288
(2E)-3-methoxy-2-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]-5-(1H-pyrrol-2-yl)pyrrole
CID 135762094
(2Z)-3-methoxy-2-[(5-methyl-1H-pyrrol-2-yl)methylidene]-5-(1H-pyrrol-2-yl)pyrrole
CID 145180865
ethyl 5-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 135540842
2-[[5-(5-phenoxypentyl)-1H-pyrrol-2-yl]methylidene]-3-propoxy-5-(1H-pyrrol-2-yl)pyrrole
CID 152780873
(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
5-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]-2-methyl-3-pentylpyrrole
CID 176947264
2-[[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-1,3-dimethylindole
CID 136655899
2,2-dimethylpropyl 2-[5-[[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]acetate
CID 172680384

Frequently Asked Questions

What is the IUPAC name of 2-[(5-hexyl-3-methyl-1H-pyrrol-2-yl)methylidene]-3-methoxy-5-(1H-pyrrol-2-yl)pyrrole?
The IUPAC name of 2-[(5-hexyl-3-methyl-1H-pyrrol-2-yl)methylidene]-3-methoxy-5-(1H-pyrrol-2-yl)pyrrole (CID 136504340) is 2-[(5-hexyl-3-methyl-1H-pyrrol-2-yl)methylidene]-3-methoxy-5-(1H-pyrrol-2-yl)pyrrole.
What is the SMILES notation for 2-[(5-hexyl-3-methyl-1H-pyrrol-2-yl)methylidene]-3-methoxy-5-(1H-pyrrol-2-yl)pyrrole?
The canonical SMILES for 2-[(5-hexyl-3-methyl-1H-pyrrol-2-yl)methylidene]-3-methoxy-5-(1H-pyrrol-2-yl)pyrrole is CCCCCCc1cc(C)c(C=C2N=C(c3ccc[nH]3)C=C2OC)[nH]1.
What is the InChIKey of 2-[(5-hexyl-3-methyl-1H-pyrrol-2-yl)methylidene]-3-methoxy-5-(1H-pyrrol-2-yl)pyrrole?
The InChIKey is NBMJRMCANYDGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O/c1-4-5-6-7-9-16-12-15(2)18(23-16)13-20-21(25-3)14-19(24-20)17-10-8-11-22-17/h8,10-14,22-23H,4-7,9H2,1-3H3.
What are the key properties of 2-[(5-hexyl-3-methyl-1H-pyrrol-2-yl)methylidene]-3-methoxy-5-(1H-pyrrol-2-yl)pyrrole?
2-[(5-hexyl-3-methyl-1H-pyrrol-2-yl)methylidene]-3-methoxy-5-(1H-pyrrol-2-yl)pyrrole has a molecular weight of 337.47 g/mol, XLogP of 5.15, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-hexyl-3-methyl-1H-pyrrol-2-yl)methylidene]-3-methoxy-5-(1H-pyrrol-2-yl)pyrrole is sourced from PubChem (CID 136504340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).