1-(3H-benzimidazol-5-yl)-5-(2-chloro-3,6-difluorophenyl)-4-methylpyrrole-2,3-diol

C18H12ClF2N3O2 — CID 90992204

IUPAC1-(3H-benzimidazol-5-yl)-5-(2-chloro-3,6-difluorophenyl)-4-methylpyrrole-2,3-diol
SMILESCc1c(O)c(O)n(-c2ccc3nc[nH]c3c2)c1-c1c(F)ccc(F)c1Cl
InChIInChI=1S/C18H12ClF2N3O2/c1-8-16(14-10(20)3-4-11(21)15(14)19)24(18(26)17(8)25)9-2-5-12-13(6-9)23-7-22-12/h2-7,25-26H,1H3,(H,22,23)
InChIKeyAACDUZSXGGQIRZ-UHFFFAOYSA-N
MW375.76 g/mol
LogP4.67
Rot. Bonds2

About 1-(3H-benzimidazol-5-yl)-5-(2-chloro-3,6-difluorophenyl)-4-methylpyrrole-2,3-diol

1-(3H-benzimidazol-5-yl)-5-(2-chloro-3,6-difluorophenyl)-4-methylpyrrole-2,3-diol (PubChem CID 90992204) has the molecular formula C18H12ClF2N3O2 and a molecular weight of 375.76 g/mol. Its IUPAC name is 1-(3H-benzimidazol-5-yl)-5-(2-chloro-3,6-difluorophenyl)-4-methylpyrrole-2,3-diol.

Molecular Properties

Compound Name1-(3H-benzimidazol-5-yl)-5-(2-chloro-3,6-difluorophenyl)-4-methylpyrrole-2,3-diol
PubChem CID90992204
Molecular FormulaC18H12ClF2N3O2
Molecular Weight375.76 g/mol
Exact Mass375.06
IUPAC Name1-(3H-benzimidazol-5-yl)-5-(2-chloro-3,6-difluorophenyl)-4-methylpyrrole-2,3-diol
SMILESCc1c(O)c(O)n(-c2ccc3nc[nH]c3c2)c1-c1c(F)ccc(F)c1Cl
InChIInChI=1S/C18H12ClF2N3O2/c1-8-16(14-10(20)3-4-11(21)15(14)19)24(18(26)17(8)25)9-2-5-12-13(6-9)23-7-22-12/h2-7,25-26H,1H3,(H,22,23)
InChIKeyAACDUZSXGGQIRZ-UHFFFAOYSA-N
XLogP4.67
TPSA74.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.76
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 1-(3H-benzimidazol-5-yl)-5-(2-chloro-3,6-difluorophenyl)-4-methylpyrrole-2,3-diol 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

1-(3H-benzimidazol-5-yl)-5-(2,4-dichlorophenyl)-4-methylpyrrole-2,3-diol
CID 91345204
1-(3H-benzimidazol-5-yl)-4-ethyl-5-(2,3,5,6-tetrafluorophenyl)pyrrole-2,3-diol
CID 91144999
1-(3H-benzimidazol-5-yl)-5-(5-chloro-2-hydroxyphenyl)-4-ethylpyrrole-2,3-diol
CID 91080657
1-(3H-benzimidazol-5-yl)-5-(5-chloro-2-hydroxyphenyl)-4-(methylsulfanylmethyl)pyrrole-2,3-diol
CID 91326082
1-[1-(3H-benzimidazol-5-yl)-4,5-dihydroxy-2-(5-methylfuran-2-yl)pyrrol-3-yl]ethanone
CID 91133535
1-(3H-benzimidazol-5-yl)-5-(3,5-dibromo-4-hydroxyphenyl)-4-ethylpyrrole-2,3-diol
CID 90757569
3-(3H-benzimidazol-5-yl)-4-(4-chlorophenyl)-5-sulfanyl-1H-imidazol-2-one
CID 91401540
1-(3H-benzimidazol-5-yl)-5-(2-chloro-3,6-difluorophenyl)-4-methylpyrrolidine-2,3-dione
CID 90950346
1-(3H-benzimidazol-5-yl)-4-hydroxy-6-methylpyridin-2-one
CID 54708010
1-[1-(3H-benzimidazol-5-yl)-2-(3-bromo-4-hydroxyphenyl)-4,5-dihydroxypyrrol-3-yl]ethanone
CID 90756435
[1-(3H-benzimidazol-5-yl)-2-(3,4-dichlorophenyl)-4,5-dihydroxypyrrol-3-yl]-cyclohexylmethanone
CID 91378871
3-(3H-benzimidazol-5-yl)-4-(2-bromo-5-fluorophenyl)-5-hydroxy-1H-imidazol-2-one
CID 90726850

Frequently Asked Questions

What is the IUPAC name of 1-(3H-benzimidazol-5-yl)-5-(2-chloro-3,6-difluorophenyl)-4-methylpyrrole-2,3-diol?
The IUPAC name of 1-(3H-benzimidazol-5-yl)-5-(2-chloro-3,6-difluorophenyl)-4-methylpyrrole-2,3-diol (CID 90992204) is 1-(3H-benzimidazol-5-yl)-5-(2-chloro-3,6-difluorophenyl)-4-methylpyrrole-2,3-diol.
What is the SMILES notation for 1-(3H-benzimidazol-5-yl)-5-(2-chloro-3,6-difluorophenyl)-4-methylpyrrole-2,3-diol?
The canonical SMILES for 1-(3H-benzimidazol-5-yl)-5-(2-chloro-3,6-difluorophenyl)-4-methylpyrrole-2,3-diol is Cc1c(O)c(O)n(-c2ccc3nc[nH]c3c2)c1-c1c(F)ccc(F)c1Cl.
What is the InChIKey of 1-(3H-benzimidazol-5-yl)-5-(2-chloro-3,6-difluorophenyl)-4-methylpyrrole-2,3-diol?
The InChIKey is AACDUZSXGGQIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF2N3O2/c1-8-16(14-10(20)3-4-11(21)15(14)19)24(18(26)17(8)25)9-2-5-12-13(6-9)23-7-22-12/h2-7,25-26H,1H3,(H,22,23).
What are the key properties of 1-(3H-benzimidazol-5-yl)-5-(2-chloro-3,6-difluorophenyl)-4-methylpyrrole-2,3-diol?
1-(3H-benzimidazol-5-yl)-5-(2-chloro-3,6-difluorophenyl)-4-methylpyrrole-2,3-diol has a molecular weight of 375.76 g/mol, XLogP of 4.67, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3H-benzimidazol-5-yl)-5-(2-chloro-3,6-difluorophenyl)-4-methylpyrrole-2,3-diol is sourced from PubChem (CID 90992204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).