2-[2-[[5-(2,3-dihydroindole-1-carbonyl)-2-methoxyphenyl]methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid

C26H22FN3O4S — CID 11670392

IUPAC2-[2-[[5-(2,3-dihydroindole-1-carbonyl)-2-methoxyphenyl]methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid
SMILESCOc1ccc(C(=O)N2CCc3ccccc32)cc1CSc1nc2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C26H22FN3O4S/c1-34-23-9-6-17(25(33)29-11-10-16-4-2-3-5-21(16)29)12-18(23)15-35-26-28-20-13-19(27)7-8-22(20)30(26)14-24(31)32/h2-9,12-13H,10-11,14-15H2,1H3,(H,31,32)
InChIKeyWYTXJLWGOIYXTG-UHFFFAOYSA-N
MW491.54 g/mol
LogP4.76
Rot. Bonds7

About 2-[2-[[5-(2,3-dihydroindole-1-carbonyl)-2-methoxyphenyl]methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid

2-[2-[[5-(2,3-dihydroindole-1-carbonyl)-2-methoxyphenyl]methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid (PubChem CID 11670392) has the molecular formula C26H22FN3O4S and a molecular weight of 491.54 g/mol. Its IUPAC name is 2-[2-[[5-(2,3-dihydroindole-1-carbonyl)-2-methoxyphenyl]methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[5-(2,3-dihydroindole-1-carbonyl)-2-methoxyphenyl]methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid
PubChem CID11670392
Molecular FormulaC26H22FN3O4S
Molecular Weight491.54 g/mol
Exact Mass491.13
IUPAC Name2-[2-[[5-(2,3-dihydroindole-1-carbonyl)-2-methoxyphenyl]methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid
SMILESCOc1ccc(C(=O)N2CCc3ccccc32)cc1CSc1nc2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C26H22FN3O4S/c1-34-23-9-6-17(25(33)29-11-10-16-4-2-3-5-21(16)29)12-18(23)15-35-26-28-20-13-19(27)7-8-22(20)30(26)14-24(31)32/h2-9,12-13H,10-11,14-15H2,1H3,(H,31,32)
InChIKeyWYTXJLWGOIYXTG-UHFFFAOYSA-N
XLogP4.76
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-[[5-(2,3-dihydroindole-1-carbonyl)-2-methoxyphenyl]methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-(2,3-dihydroindole-1-carbonyl)-2-methoxyphenyl]methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid?
The IUPAC name of 2-[2-[[5-(2,3-dihydroindole-1-carbonyl)-2-methoxyphenyl]methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid (CID 11670392) is 2-[2-[[5-(2,3-dihydroindole-1-carbonyl)-2-methoxyphenyl]methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[[5-(2,3-dihydroindole-1-carbonyl)-2-methoxyphenyl]methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid?
The canonical SMILES for 2-[2-[[5-(2,3-dihydroindole-1-carbonyl)-2-methoxyphenyl]methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid is COc1ccc(C(=O)N2CCc3ccccc32)cc1CSc1nc2cc(F)ccc2n1CC(=O)O.
What is the InChIKey of 2-[2-[[5-(2,3-dihydroindole-1-carbonyl)-2-methoxyphenyl]methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid?
The InChIKey is WYTXJLWGOIYXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O4S/c1-34-23-9-6-17(25(33)29-11-10-16-4-2-3-5-21(16)29)12-18(23)15-35-26-28-20-13-19(27)7-8-22(20)30(26)14-24(31)32/h2-9,12-13H,10-11,14-15H2,1H3,(H,31,32).
What are the key properties of 2-[2-[[5-(2,3-dihydroindole-1-carbonyl)-2-methoxyphenyl]methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid?
2-[2-[[5-(2,3-dihydroindole-1-carbonyl)-2-methoxyphenyl]methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid has a molecular weight of 491.54 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-(2,3-dihydroindole-1-carbonyl)-2-methoxyphenyl]methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid is sourced from PubChem (CID 11670392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).