2-[1-(3H-benzimidazol-5-yl)-2-(3-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]acetic acid

C19H14FN3O4 — CID 90690745

IUPAC2-[1-(3H-benzimidazol-5-yl)-2-(3-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]acetic acid
SMILESO=C(O)Cc1c(O)c(O)n(-c2ccc3nc[nH]c3c2)c1-c1cccc(F)c1
InChIInChI=1S/C19H14FN3O4/c20-11-3-1-2-10(6-11)17-13(8-16(24)25)18(26)19(27)23(17)12-4-5-14-15(7-12)22-9-21-14/h1-7,9,26-27H,8H2,(H,21,22)(H,24,25)
InChIKeyKSQIUTWZLZZJBJ-UHFFFAOYSA-N
MW367.34 g/mol
LogP3.20
Rot. Bonds4

About 2-[1-(3H-benzimidazol-5-yl)-2-(3-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]acetic acid

2-[1-(3H-benzimidazol-5-yl)-2-(3-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]acetic acid (PubChem CID 90690745) has the molecular formula C19H14FN3O4 and a molecular weight of 367.34 g/mol. Its IUPAC name is 2-[1-(3H-benzimidazol-5-yl)-2-(3-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3H-benzimidazol-5-yl)-2-(3-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]acetic acid
PubChem CID90690745
Molecular FormulaC19H14FN3O4
Molecular Weight367.34 g/mol
Exact Mass367.10
IUPAC Name2-[1-(3H-benzimidazol-5-yl)-2-(3-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]acetic acid
SMILESO=C(O)Cc1c(O)c(O)n(-c2ccc3nc[nH]c3c2)c1-c1cccc(F)c1
InChIInChI=1S/C19H14FN3O4/c20-11-3-1-2-10(6-11)17-13(8-16(24)25)18(26)19(27)23(17)12-4-5-14-15(7-12)22-9-21-14/h1-7,9,26-27H,8H2,(H,21,22)(H,24,25)
InChIKeyKSQIUTWZLZZJBJ-UHFFFAOYSA-N
XLogP3.20
TPSA111.37 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.34
LogP ≤ 53.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3H-benzimidazol-5-yl)-2-(3-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]acetic acid?
The IUPAC name of 2-[1-(3H-benzimidazol-5-yl)-2-(3-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]acetic acid (CID 90690745) is 2-[1-(3H-benzimidazol-5-yl)-2-(3-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(3H-benzimidazol-5-yl)-2-(3-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]acetic acid?
The canonical SMILES for 2-[1-(3H-benzimidazol-5-yl)-2-(3-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]acetic acid is O=C(O)Cc1c(O)c(O)n(-c2ccc3nc[nH]c3c2)c1-c1cccc(F)c1.
What is the InChIKey of 2-[1-(3H-benzimidazol-5-yl)-2-(3-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]acetic acid?
The InChIKey is KSQIUTWZLZZJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN3O4/c20-11-3-1-2-10(6-11)17-13(8-16(24)25)18(26)19(27)23(17)12-4-5-14-15(7-12)22-9-21-14/h1-7,9,26-27H,8H2,(H,21,22)(H,24,25).
What are the key properties of 2-[1-(3H-benzimidazol-5-yl)-2-(3-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]acetic acid?
2-[1-(3H-benzimidazol-5-yl)-2-(3-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]acetic acid has a molecular weight of 367.34 g/mol, XLogP of 3.20, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3H-benzimidazol-5-yl)-2-(3-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]acetic acid is sourced from PubChem (CID 90690745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).