2-[(6-bromo-1,3-dimethyl-2-oxobenzimidazole-5-carbonyl)amino]-1,3-dihydroindene-2-carboxylic acid

C20H18BrN3O4 — CID 75469138

IUPAC2-[(6-bromo-1,3-dimethyl-2-oxobenzimidazole-5-carbonyl)amino]-1,3-dihydroindene-2-carboxylic acid
SMILESCn1c(=O)n(C)c2cc(C(=O)NC3(C(=O)O)Cc4ccccc4C3)c(Br)cc21
InChIInChI=1S/C20H18BrN3O4/c1-23-15-7-13(14(21)8-16(15)24(2)19(23)28)17(25)22-20(18(26)27)9-11-5-3-4-6-12(11)10-20/h3-8H,9-10H2,1-2H3,(H,22,25)(H,26,27)
InChIKeyYEJLRMYHRVHBIY-UHFFFAOYSA-N
MW444.29 g/mol
LogP1.99
Rot. Bonds3

About 2-[(6-bromo-1,3-dimethyl-2-oxobenzimidazole-5-carbonyl)amino]-1,3-dihydroindene-2-carboxylic acid

2-[(6-bromo-1,3-dimethyl-2-oxobenzimidazole-5-carbonyl)amino]-1,3-dihydroindene-2-carboxylic acid (PubChem CID 75469138) has the molecular formula C20H18BrN3O4 and a molecular weight of 444.29 g/mol. Its IUPAC name is 2-[(6-bromo-1,3-dimethyl-2-oxobenzimidazole-5-carbonyl)amino]-1,3-dihydroindene-2-carboxylic acid.

Molecular Properties

Compound Name2-[(6-bromo-1,3-dimethyl-2-oxobenzimidazole-5-carbonyl)amino]-1,3-dihydroindene-2-carboxylic acid
PubChem CID75469138
Molecular FormulaC20H18BrN3O4
Molecular Weight444.29 g/mol
Exact Mass443.05
IUPAC Name2-[(6-bromo-1,3-dimethyl-2-oxobenzimidazole-5-carbonyl)amino]-1,3-dihydroindene-2-carboxylic acid
SMILESCn1c(=O)n(C)c2cc(C(=O)NC3(C(=O)O)Cc4ccccc4C3)c(Br)cc21
InChIInChI=1S/C20H18BrN3O4/c1-23-15-7-13(14(21)8-16(15)24(2)19(23)28)17(25)22-20(18(26)27)9-11-5-3-4-6-12(11)10-20/h3-8H,9-10H2,1-2H3,(H,22,25)(H,26,27)
InChIKeyYEJLRMYHRVHBIY-UHFFFAOYSA-N
XLogP1.99
TPSA93.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.29
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-bromo-1,3-dimethyl-2-oxobenzimidazole-5-carbonyl)amino]-1,3-dihydroindene-2-carboxylic acid?
The IUPAC name of 2-[(6-bromo-1,3-dimethyl-2-oxobenzimidazole-5-carbonyl)amino]-1,3-dihydroindene-2-carboxylic acid (CID 75469138) is 2-[(6-bromo-1,3-dimethyl-2-oxobenzimidazole-5-carbonyl)amino]-1,3-dihydroindene-2-carboxylic acid.
What is the SMILES notation for 2-[(6-bromo-1,3-dimethyl-2-oxobenzimidazole-5-carbonyl)amino]-1,3-dihydroindene-2-carboxylic acid?
The canonical SMILES for 2-[(6-bromo-1,3-dimethyl-2-oxobenzimidazole-5-carbonyl)amino]-1,3-dihydroindene-2-carboxylic acid is Cn1c(=O)n(C)c2cc(C(=O)NC3(C(=O)O)Cc4ccccc4C3)c(Br)cc21.
What is the InChIKey of 2-[(6-bromo-1,3-dimethyl-2-oxobenzimidazole-5-carbonyl)amino]-1,3-dihydroindene-2-carboxylic acid?
The InChIKey is YEJLRMYHRVHBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O4/c1-23-15-7-13(14(21)8-16(15)24(2)19(23)28)17(25)22-20(18(26)27)9-11-5-3-4-6-12(11)10-20/h3-8H,9-10H2,1-2H3,(H,22,25)(H,26,27).
What are the key properties of 2-[(6-bromo-1,3-dimethyl-2-oxobenzimidazole-5-carbonyl)amino]-1,3-dihydroindene-2-carboxylic acid?
2-[(6-bromo-1,3-dimethyl-2-oxobenzimidazole-5-carbonyl)amino]-1,3-dihydroindene-2-carboxylic acid has a molecular weight of 444.29 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-bromo-1,3-dimethyl-2-oxobenzimidazole-5-carbonyl)amino]-1,3-dihydroindene-2-carboxylic acid is sourced from PubChem (CID 75469138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).