5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-1-(4-propan-2-yloxyphenyl)-2H-pyrrol-3-ol

C21H22N4O3 — CID 136724487

IUPAC5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-1-(4-propan-2-yloxyphenyl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3ccc(OC)cc3[nH]2)=C(O)CN1c1ccc(OC(C)C)cc1
InChIInChI=1S/C21H22N4O3/c1-12(2)28-14-6-4-13(5-7-14)25-11-18(26)19(20(25)22)21-23-16-9-8-15(27-3)10-17(16)24-21/h4-10,12,22,26H,11H2,1-3H3,(H,23,24)/b22-20-
InChIKeyOGMHYCSPPNKQMR-XDOYNYLZSA-N
MW378.43 g/mol
LogP4.13
Rot. Bonds5

About 5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-1-(4-propan-2-yloxyphenyl)-2H-pyrrol-3-ol

5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-1-(4-propan-2-yloxyphenyl)-2H-pyrrol-3-ol (PubChem CID 136724487) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-1-(4-propan-2-yloxyphenyl)-2H-pyrrol-3-ol.

Molecular Properties

Compound Name5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-1-(4-propan-2-yloxyphenyl)-2H-pyrrol-3-ol
PubChem CID136724487
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-1-(4-propan-2-yloxyphenyl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3ccc(OC)cc3[nH]2)=C(O)CN1c1ccc(OC(C)C)cc1
InChIInChI=1S/C21H22N4O3/c1-12(2)28-14-6-4-13(5-7-14)25-11-18(26)19(20(25)22)21-23-16-9-8-15(27-3)10-17(16)24-21/h4-10,12,22,26H,11H2,1-3H3,(H,23,24)/b22-20-
InChIKeyOGMHYCSPPNKQMR-XDOYNYLZSA-N
XLogP4.13
TPSA94.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-1-(4-propan-2-yloxyphenyl)-2H-pyrrol-3-ol 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 5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-1-(4-propan-2-yloxyphenyl)-2H-pyrrol-3-ol?
The IUPAC name of 5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-1-(4-propan-2-yloxyphenyl)-2H-pyrrol-3-ol (CID 136724487) is 5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-1-(4-propan-2-yloxyphenyl)-2H-pyrrol-3-ol.
What is the SMILES notation for 5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-1-(4-propan-2-yloxyphenyl)-2H-pyrrol-3-ol?
The canonical SMILES for 5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-1-(4-propan-2-yloxyphenyl)-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc3ccc(OC)cc3[nH]2)=C(O)CN1c1ccc(OC(C)C)cc1.
What is the InChIKey of 5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-1-(4-propan-2-yloxyphenyl)-2H-pyrrol-3-ol?
The InChIKey is OGMHYCSPPNKQMR-XDOYNYLZSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-12(2)28-14-6-4-13(5-7-14)25-11-18(26)19(20(25)22)21-23-16-9-8-15(27-3)10-17(16)24-21/h4-10,12,22,26H,11H2,1-3H3,(H,23,24)/b22-20-.
What are the key properties of 5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-1-(4-propan-2-yloxyphenyl)-2H-pyrrol-3-ol?
5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-1-(4-propan-2-yloxyphenyl)-2H-pyrrol-3-ol has a molecular weight of 378.43 g/mol, XLogP of 4.13, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-1-(4-propan-2-yloxyphenyl)-2H-pyrrol-3-ol is sourced from PubChem (CID 136724487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).