5-amino-4-(1H-benzimidazol-2-yl)-1-(2-methoxyethyl)-2-[(3,4,5-trimethoxyphenyl)diazenyl]pyrrol-3-ol

C23H26N6O5 — CID 2450300

IUPAC5-amino-4-(1H-benzimidazol-2-yl)-1-(2-methoxyethyl)-2-[(3,4,5-trimethoxyphenyl)diazenyl]pyrrol-3-ol
SMILESCOCCn1c(N)c(-c2nc3ccccc3[nH]2)c(O)c1/N=N/c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C23H26N6O5/c1-31-10-9-29-21(24)18(22-25-14-7-5-6-8-15(14)26-22)19(30)23(29)28-27-13-11-16(32-2)20(34-4)17(12-13)33-3/h5-8,11-12,30H,9-10,24H2,1-4H3,(H,25,26)/b28-27+
InChIKeyLFJBZSNHDYLLSR-BYYHNAKLSA-N
MW466.50 g/mol
LogP4.41
Rot. Bonds9

About 5-amino-4-(1H-benzimidazol-2-yl)-1-(2-methoxyethyl)-2-[(3,4,5-trimethoxyphenyl)diazenyl]pyrrol-3-ol

5-amino-4-(1H-benzimidazol-2-yl)-1-(2-methoxyethyl)-2-[(3,4,5-trimethoxyphenyl)diazenyl]pyrrol-3-ol (PubChem CID 2450300) has the molecular formula C23H26N6O5 and a molecular weight of 466.50 g/mol. Its IUPAC name is 5-amino-4-(1H-benzimidazol-2-yl)-1-(2-methoxyethyl)-2-[(3,4,5-trimethoxyphenyl)diazenyl]pyrrol-3-ol.

Molecular Properties

Compound Name5-amino-4-(1H-benzimidazol-2-yl)-1-(2-methoxyethyl)-2-[(3,4,5-trimethoxyphenyl)diazenyl]pyrrol-3-ol
PubChem CID2450300
Molecular FormulaC23H26N6O5
Molecular Weight466.50 g/mol
Exact Mass466.20
IUPAC Name5-amino-4-(1H-benzimidazol-2-yl)-1-(2-methoxyethyl)-2-[(3,4,5-trimethoxyphenyl)diazenyl]pyrrol-3-ol
SMILESCOCCn1c(N)c(-c2nc3ccccc3[nH]2)c(O)c1/N=N/c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C23H26N6O5/c1-31-10-9-29-21(24)18(22-25-14-7-5-6-8-15(14)26-22)19(30)23(29)28-27-13-11-16(32-2)20(34-4)17(12-13)33-3/h5-8,11-12,30H,9-10,24H2,1-4H3,(H,25,26)/b28-27+
InChIKeyLFJBZSNHDYLLSR-BYYHNAKLSA-N
XLogP4.41
TPSA141.50 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(1H-benzimidazol-2-yl)-1-(2-methoxyethyl)-2-[(3,4,5-trimethoxyphenyl)diazenyl]pyrrol-3-ol?
The IUPAC name of 5-amino-4-(1H-benzimidazol-2-yl)-1-(2-methoxyethyl)-2-[(3,4,5-trimethoxyphenyl)diazenyl]pyrrol-3-ol (CID 2450300) is 5-amino-4-(1H-benzimidazol-2-yl)-1-(2-methoxyethyl)-2-[(3,4,5-trimethoxyphenyl)diazenyl]pyrrol-3-ol.
What is the SMILES notation for 5-amino-4-(1H-benzimidazol-2-yl)-1-(2-methoxyethyl)-2-[(3,4,5-trimethoxyphenyl)diazenyl]pyrrol-3-ol?
The canonical SMILES for 5-amino-4-(1H-benzimidazol-2-yl)-1-(2-methoxyethyl)-2-[(3,4,5-trimethoxyphenyl)diazenyl]pyrrol-3-ol is COCCn1c(N)c(-c2nc3ccccc3[nH]2)c(O)c1/N=N/c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 5-amino-4-(1H-benzimidazol-2-yl)-1-(2-methoxyethyl)-2-[(3,4,5-trimethoxyphenyl)diazenyl]pyrrol-3-ol?
The InChIKey is LFJBZSNHDYLLSR-BYYHNAKLSA-N. The full InChI is InChI=1S/C23H26N6O5/c1-31-10-9-29-21(24)18(22-25-14-7-5-6-8-15(14)26-22)19(30)23(29)28-27-13-11-16(32-2)20(34-4)17(12-13)33-3/h5-8,11-12,30H,9-10,24H2,1-4H3,(H,25,26)/b28-27+.
What are the key properties of 5-amino-4-(1H-benzimidazol-2-yl)-1-(2-methoxyethyl)-2-[(3,4,5-trimethoxyphenyl)diazenyl]pyrrol-3-ol?
5-amino-4-(1H-benzimidazol-2-yl)-1-(2-methoxyethyl)-2-[(3,4,5-trimethoxyphenyl)diazenyl]pyrrol-3-ol has a molecular weight of 466.50 g/mol, XLogP of 4.41, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(1H-benzimidazol-2-yl)-1-(2-methoxyethyl)-2-[(3,4,5-trimethoxyphenyl)diazenyl]pyrrol-3-ol is sourced from PubChem (CID 2450300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).