5-amino-4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-(methoxymethyl)pyrrol-3-ol

C21H22N4O4 — CID 123393361

IUPAC5-amino-4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-(methoxymethyl)pyrrol-3-ol
SMILESCOCc1c(O)c(-c2nc3ccccc3[nH]2)c(N)n1-c1cc(OC)cc(OC)c1
InChIInChI=1S/C21H22N4O4/c1-27-11-17-19(26)18(21-23-15-6-4-5-7-16(15)24-21)20(22)25(17)12-8-13(28-2)10-14(9-12)29-3/h4-10,26H,11,22H2,1-3H3,(H,23,24)
InChIKeyAGQQLLICZSJMSH-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.47
Rot. Bonds6

About 5-amino-4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-(methoxymethyl)pyrrol-3-ol

5-amino-4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-(methoxymethyl)pyrrol-3-ol (PubChem CID 123393361) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is 5-amino-4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-(methoxymethyl)pyrrol-3-ol.

Molecular Properties

Compound Name5-amino-4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-(methoxymethyl)pyrrol-3-ol
PubChem CID123393361
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name5-amino-4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-(methoxymethyl)pyrrol-3-ol
SMILESCOCc1c(O)c(-c2nc3ccccc3[nH]2)c(N)n1-c1cc(OC)cc(OC)c1
InChIInChI=1S/C21H22N4O4/c1-27-11-17-19(26)18(21-23-15-6-4-5-7-16(15)24-21)20(22)25(17)12-8-13(28-2)10-14(9-12)29-3/h4-10,26H,11,22H2,1-3H3,(H,23,24)
InChIKeyAGQQLLICZSJMSH-UHFFFAOYSA-N
XLogP3.47
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 5-amino-4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-3-hydroxypyrrole-2-carboxylate
CID 123409809
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
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
5-amino-4-(1H-benzimidazol-2-yl)-1-(2-tert-butyl-5-methoxyphenyl)pyrrol-3-ol
CID 123397524
2-(1H-benzimidazol-2-yl)-4-methoxy-6-(2-methylprop-2-enyl)phenol
CID 135470369
5-amino-1-(3,5-dimethoxyphenyl)-4-(1H-thieno[3,4-d]imidazol-2-yl)pyrrol-3-ol
CID 123616598
2-(1H-benzimidazol-2-yl)-4-methoxyphenol
CID 135463022
2-(2-aminoethyl)-4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-5-imino-2H-pyrrol-3-ol
CID 136608753
2-(6-methoxynaphthalen-2-yl)-1H-benzimidazole
CID 56925290

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-(methoxymethyl)pyrrol-3-ol?
The IUPAC name of 5-amino-4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-(methoxymethyl)pyrrol-3-ol (CID 123393361) is 5-amino-4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-(methoxymethyl)pyrrol-3-ol.
What is the SMILES notation for 5-amino-4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-(methoxymethyl)pyrrol-3-ol?
The canonical SMILES for 5-amino-4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-(methoxymethyl)pyrrol-3-ol is COCc1c(O)c(-c2nc3ccccc3[nH]2)c(N)n1-c1cc(OC)cc(OC)c1.
What is the InChIKey of 5-amino-4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-(methoxymethyl)pyrrol-3-ol?
The InChIKey is AGQQLLICZSJMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-27-11-17-19(26)18(21-23-15-6-4-5-7-16(15)24-21)20(22)25(17)12-8-13(28-2)10-14(9-12)29-3/h4-10,26H,11,22H2,1-3H3,(H,23,24).
What are the key properties of 5-amino-4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-(methoxymethyl)pyrrol-3-ol?
5-amino-4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-(methoxymethyl)pyrrol-3-ol has a molecular weight of 394.43 g/mol, XLogP of 3.47, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-(methoxymethyl)pyrrol-3-ol is sourced from PubChem (CID 123393361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).