3-methoxy-5-(1H-pyrrol-2-yl)-2-[2-(5-undec-10-enylpyrrol-2-ylidene)ethyl]-1H-pyrrole

C26H35N3O — CID 67677206

IUPAC3-methoxy-5-(1H-pyrrol-2-yl)-2-[2-(5-undec-10-enylpyrrol-2-ylidene)ethyl]-1H-pyrrole
SMILESC=CCCCCCCCCCC1=NC(=CCc2[nH]c(-c3ccc[nH]3)cc2OC)C=C1
InChIInChI=1S/C26H35N3O/c1-3-4-5-6-7-8-9-10-11-13-21-15-16-22(28-21)17-18-24-26(30-2)20-25(29-24)23-14-12-19-27-23/h3,12,14-17,19-20,27,29H,1,4-11,13,18H2,2H3
InChIKeyDZCKPIWHJDIKTC-UHFFFAOYSA-N
MW405.59 g/mol
LogP7.15
Rot. Bonds14

About 3-methoxy-5-(1H-pyrrol-2-yl)-2-[2-(5-undec-10-enylpyrrol-2-ylidene)ethyl]-1H-pyrrole

3-methoxy-5-(1H-pyrrol-2-yl)-2-[2-(5-undec-10-enylpyrrol-2-ylidene)ethyl]-1H-pyrrole (PubChem CID 67677206) has the molecular formula C26H35N3O and a molecular weight of 405.59 g/mol. Its IUPAC name is 3-methoxy-5-(1H-pyrrol-2-yl)-2-[2-(5-undec-10-enylpyrrol-2-ylidene)ethyl]-1H-pyrrole.

Molecular Properties

Compound Name3-methoxy-5-(1H-pyrrol-2-yl)-2-[2-(5-undec-10-enylpyrrol-2-ylidene)ethyl]-1H-pyrrole
PubChem CID67677206
Molecular FormulaC26H35N3O
Molecular Weight405.59 g/mol
Exact Mass405.28
IUPAC Name3-methoxy-5-(1H-pyrrol-2-yl)-2-[2-(5-undec-10-enylpyrrol-2-ylidene)ethyl]-1H-pyrrole
SMILESC=CCCCCCCCCCC1=NC(=CCc2[nH]c(-c3ccc[nH]3)cc2OC)C=C1
InChIInChI=1S/C26H35N3O/c1-3-4-5-6-7-8-9-10-11-13-21-15-16-22(28-21)17-18-24-26(30-2)20-25(29-24)23-14-12-19-27-23/h3,12,14-17,19-20,27,29H,1,4-11,13,18H2,2H3
InChIKeyDZCKPIWHJDIKTC-UHFFFAOYSA-N
XLogP7.15
TPSA53.17 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.59
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-(1H-pyrrol-2-yl)-2-[2-(5-undec-10-enylpyrrol-2-ylidene)ethyl]-1H-pyrrole?
The IUPAC name of 3-methoxy-5-(1H-pyrrol-2-yl)-2-[2-(5-undec-10-enylpyrrol-2-ylidene)ethyl]-1H-pyrrole (CID 67677206) is 3-methoxy-5-(1H-pyrrol-2-yl)-2-[2-(5-undec-10-enylpyrrol-2-ylidene)ethyl]-1H-pyrrole.
What is the SMILES notation for 3-methoxy-5-(1H-pyrrol-2-yl)-2-[2-(5-undec-10-enylpyrrol-2-ylidene)ethyl]-1H-pyrrole?
The canonical SMILES for 3-methoxy-5-(1H-pyrrol-2-yl)-2-[2-(5-undec-10-enylpyrrol-2-ylidene)ethyl]-1H-pyrrole is C=CCCCCCCCCCC1=NC(=CCc2[nH]c(-c3ccc[nH]3)cc2OC)C=C1.
What is the InChIKey of 3-methoxy-5-(1H-pyrrol-2-yl)-2-[2-(5-undec-10-enylpyrrol-2-ylidene)ethyl]-1H-pyrrole?
The InChIKey is DZCKPIWHJDIKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O/c1-3-4-5-6-7-8-9-10-11-13-21-15-16-22(28-21)17-18-24-26(30-2)20-25(29-24)23-14-12-19-27-23/h3,12,14-17,19-20,27,29H,1,4-11,13,18H2,2H3.
What are the key properties of 3-methoxy-5-(1H-pyrrol-2-yl)-2-[2-(5-undec-10-enylpyrrol-2-ylidene)ethyl]-1H-pyrrole?
3-methoxy-5-(1H-pyrrol-2-yl)-2-[2-(5-undec-10-enylpyrrol-2-ylidene)ethyl]-1H-pyrrole has a molecular weight of 405.59 g/mol, XLogP of 7.15, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-(1H-pyrrol-2-yl)-2-[2-(5-undec-10-enylpyrrol-2-ylidene)ethyl]-1H-pyrrole is sourced from PubChem (CID 67677206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).