methyl 5-amino-4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-3-hydroxypyrrole-2-carboxylate

C21H20N4O5 — CID 123409809

IUPACmethyl 5-amino-4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-3-hydroxypyrrole-2-carboxylate
SMILESCOC(=O)c1c(O)c(-c2nc3ccccc3[nH]2)c(N)n1-c1cc(OC)cc(OC)c1
InChIInChI=1S/C21H20N4O5/c1-28-12-8-11(9-13(10-12)29-2)25-17(21(27)30-3)18(26)16(19(25)22)20-23-14-6-4-5-7-15(14)24-20/h4-10,26H,22H2,1-3H3,(H,23,24)
InChIKeyOWTBYBFSQGDVSW-UHFFFAOYSA-N
MW408.41 g/mol
LogP3.11
Rot. Bonds5

About methyl 5-amino-4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-3-hydroxypyrrole-2-carboxylate

methyl 5-amino-4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-3-hydroxypyrrole-2-carboxylate (PubChem CID 123409809) has the molecular formula C21H20N4O5 and a molecular weight of 408.41 g/mol. Its IUPAC name is methyl 5-amino-4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-3-hydroxypyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-3-hydroxypyrrole-2-carboxylate
PubChem CID123409809
Molecular FormulaC21H20N4O5
Molecular Weight408.41 g/mol
Exact Mass408.14
IUPAC Namemethyl 5-amino-4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-3-hydroxypyrrole-2-carboxylate
SMILESCOC(=O)c1c(O)c(-c2nc3ccccc3[nH]2)c(N)n1-c1cc(OC)cc(OC)c1
InChIInChI=1S/C21H20N4O5/c1-28-12-8-11(9-13(10-12)29-2)25-17(21(27)30-3)18(26)16(19(25)22)20-23-14-6-4-5-7-15(14)24-20/h4-10,26H,22H2,1-3H3,(H,23,24)
InChIKeyOWTBYBFSQGDVSW-UHFFFAOYSA-N
XLogP3.11
TPSA124.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl 5-amino-4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-3-hydroxypyrrole-2-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

5-amino-4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-(methoxymethyl)pyrrol-3-ol
CID 123393361
N-[2-[5-amino-4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-3-hydroxypyrrol-2-yl]ethyl]benzamide
CID 123940523
4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-ethyl-5-(methylamino)pyrrol-3-ol
CID 123675902
5-amino-4-(1H-benzimidazol-2-yl)-1-(4,6-dimethoxy-2-pyridinyl)pyrrol-3-ol
CID 123423759
5-amino-4-(1H-benzimidazol-2-yl)-1-(2-tert-butyl-5-methoxyphenyl)pyrrol-3-ol
CID 123397524
[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
CID 23999646
2-(1H-benzimidazol-2-yl)-4-methoxy-6-(2-methylprop-2-enyl)phenol
CID 135470369
3-amino-2-[3-[[2-[3-amino-2-(3,5-dimethylphenyl)-5-oxo-1H-pyrazol-4-yl]-3H-benzimidazol-5-yl]methoxy]-5-methoxyphenyl]-4-(1H-benzimidazol-2-yl)-1H-pyrazol-5-one
CID 123747011
5-amino-4-(1H-benzimidazol-2-yl)-1-(2-methoxyethyl)-2-[(3,4,5-trimethoxyphenyl)diazenyl]pyrrol-3-ol
CID 2450300
2-(1H-benzimidazol-2-yl)-4-methoxyphenol
CID 135463022
methyl 6-(1H-benzimidazol-2-yl)pyridine-2-carboxylate
CID 68519685
methyl 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 1229665

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-3-hydroxypyrrole-2-carboxylate?
The IUPAC name of methyl 5-amino-4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-3-hydroxypyrrole-2-carboxylate (CID 123409809) is methyl 5-amino-4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-3-hydroxypyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-amino-4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-3-hydroxypyrrole-2-carboxylate?
The canonical SMILES for methyl 5-amino-4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-3-hydroxypyrrole-2-carboxylate is COC(=O)c1c(O)c(-c2nc3ccccc3[nH]2)c(N)n1-c1cc(OC)cc(OC)c1.
What is the InChIKey of methyl 5-amino-4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-3-hydroxypyrrole-2-carboxylate?
The InChIKey is OWTBYBFSQGDVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O5/c1-28-12-8-11(9-13(10-12)29-2)25-17(21(27)30-3)18(26)16(19(25)22)20-23-14-6-4-5-7-15(14)24-20/h4-10,26H,22H2,1-3H3,(H,23,24).
What are the key properties of methyl 5-amino-4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-3-hydroxypyrrole-2-carboxylate?
methyl 5-amino-4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-3-hydroxypyrrole-2-carboxylate has a molecular weight of 408.41 g/mol, XLogP of 3.11, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-3-hydroxypyrrole-2-carboxylate is sourced from PubChem (CID 123409809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).