4-[[5-[(5Z)-5-[(4-heptyl-5-methyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]-1H-pyrrol-2-yl]methyl]phenol;hydrochloride

C29H36ClN3O2 — CID 166626834

IUPAC4-[[5-[(5Z)-5-[(4-heptyl-5-methyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]-1H-pyrrol-2-yl]methyl]phenol;hydrochloride
SMILESCCCCCCCc1cc(/C=C2\N=C(c3ccc(Cc4ccc(O)cc4)[nH]3)C=C2OC)[nH]c1C.Cl
InChIInChI=1S/C29H35N3O2.ClH/c1-4-5-6-7-8-9-22-17-24(30-20(22)2)18-28-29(34-3)19-27(32-28)26-15-12-23(31-26)16-21-10-13-25(33)14-11-21;/h10-15,17-19,30-31,33H,4-9,16H2,1-3H3;1H/b28-18-;
InChIKeyUYTURVZSLVVTPN-OCEUWNEJSA-N
MW494.08 g/mol
LogP7.26
Rot. Bonds11

About 4-[[5-[(5Z)-5-[(4-heptyl-5-methyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]-1H-pyrrol-2-yl]methyl]phenol;hydrochloride

4-[[5-[(5Z)-5-[(4-heptyl-5-methyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]-1H-pyrrol-2-yl]methyl]phenol;hydrochloride (PubChem CID 166626834) has the molecular formula C29H36ClN3O2 and a molecular weight of 494.08 g/mol. Its IUPAC name is 4-[[5-[(5Z)-5-[(4-heptyl-5-methyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]-1H-pyrrol-2-yl]methyl]phenol;hydrochloride.

Molecular Properties

Compound Name4-[[5-[(5Z)-5-[(4-heptyl-5-methyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]-1H-pyrrol-2-yl]methyl]phenol;hydrochloride
PubChem CID166626834
Molecular FormulaC29H36ClN3O2
Molecular Weight494.08 g/mol
Exact Mass493.25
IUPAC Name4-[[5-[(5Z)-5-[(4-heptyl-5-methyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]-1H-pyrrol-2-yl]methyl]phenol;hydrochloride
SMILESCCCCCCCc1cc(/C=C2\N=C(c3ccc(Cc4ccc(O)cc4)[nH]3)C=C2OC)[nH]c1C.Cl
InChIInChI=1S/C29H35N3O2.ClH/c1-4-5-6-7-8-9-22-17-24(30-20(22)2)18-28-29(34-3)19-27(32-28)26-15-12-23(31-26)16-21-10-13-25(33)14-11-21;/h10-15,17-19,30-31,33H,4-9,16H2,1-3H3;1H/b28-18-;
InChIKeyUYTURVZSLVVTPN-OCEUWNEJSA-N
XLogP7.26
TPSA73.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.08
LogP ≤ 57.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[[5-[(5Z)-5-[(4-heptyl-5-methyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]-1H-pyrrol-2-yl]methyl]phenol;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(5Z)-5-[(4-heptyl-5-methyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]-1H-pyrrol-2-yl]methyl]phenol;hydrochloride?
The IUPAC name of 4-[[5-[(5Z)-5-[(4-heptyl-5-methyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]-1H-pyrrol-2-yl]methyl]phenol;hydrochloride (CID 166626834) is 4-[[5-[(5Z)-5-[(4-heptyl-5-methyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]-1H-pyrrol-2-yl]methyl]phenol;hydrochloride.
What is the SMILES notation for 4-[[5-[(5Z)-5-[(4-heptyl-5-methyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]-1H-pyrrol-2-yl]methyl]phenol;hydrochloride?
The canonical SMILES for 4-[[5-[(5Z)-5-[(4-heptyl-5-methyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]-1H-pyrrol-2-yl]methyl]phenol;hydrochloride is CCCCCCCc1cc(/C=C2\N=C(c3ccc(Cc4ccc(O)cc4)[nH]3)C=C2OC)[nH]c1C.Cl.
What is the InChIKey of 4-[[5-[(5Z)-5-[(4-heptyl-5-methyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]-1H-pyrrol-2-yl]methyl]phenol;hydrochloride?
The InChIKey is UYTURVZSLVVTPN-OCEUWNEJSA-N. The full InChI is InChI=1S/C29H35N3O2.ClH/c1-4-5-6-7-8-9-22-17-24(30-20(22)2)18-28-29(34-3)19-27(32-28)26-15-12-23(31-26)16-21-10-13-25(33)14-11-21;/h10-15,17-19,30-31,33H,4-9,16H2,1-3H3;1H/b28-18-;.
What are the key properties of 4-[[5-[(5Z)-5-[(4-heptyl-5-methyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]-1H-pyrrol-2-yl]methyl]phenol;hydrochloride?
4-[[5-[(5Z)-5-[(4-heptyl-5-methyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]-1H-pyrrol-2-yl]methyl]phenol;hydrochloride has a molecular weight of 494.08 g/mol, XLogP of 7.26, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(5Z)-5-[(4-heptyl-5-methyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]-1H-pyrrol-2-yl]methyl]phenol;hydrochloride is sourced from PubChem (CID 166626834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).