2-[(6'-fluoro-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl)methyl]-1-(4,4,4-trifluorobutyl)benzimidazole-5-carboxylic acid

C23H19F4N3O3 — CID 164626414

IUPAC2-[(6'-fluoro-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl)methyl]-1-(4,4,4-trifluorobutyl)benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(CN1C(=O)C3(CC3)c3ccc(F)cc31)n2CCCC(F)(F)F
InChIInChI=1S/C23H19F4N3O3/c24-14-3-4-15-18(11-14)30(21(33)22(15)7-8-22)12-19-28-16-10-13(20(31)32)2-5-17(16)29(19)9-1-6-23(25,26)27/h2-5,10-11H,1,6-9,12H2,(H,31,32)
InChIKeyATCXERIXZNOCPX-UHFFFAOYSA-N
MW461.42 g/mol
LogP4.79
Rot. Bonds6

About 2-[(6'-fluoro-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl)methyl]-1-(4,4,4-trifluorobutyl)benzimidazole-5-carboxylic acid

2-[(6'-fluoro-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl)methyl]-1-(4,4,4-trifluorobutyl)benzimidazole-5-carboxylic acid (PubChem CID 164626414) has the molecular formula C23H19F4N3O3 and a molecular weight of 461.42 g/mol. Its IUPAC name is 2-[(6'-fluoro-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl)methyl]-1-(4,4,4-trifluorobutyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(6'-fluoro-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl)methyl]-1-(4,4,4-trifluorobutyl)benzimidazole-5-carboxylic acid
PubChem CID164626414
Molecular FormulaC23H19F4N3O3
Molecular Weight461.42 g/mol
Exact Mass461.14
IUPAC Name2-[(6'-fluoro-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl)methyl]-1-(4,4,4-trifluorobutyl)benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(CN1C(=O)C3(CC3)c3ccc(F)cc31)n2CCCC(F)(F)F
InChIInChI=1S/C23H19F4N3O3/c24-14-3-4-15-18(11-14)30(21(33)22(15)7-8-22)12-19-28-16-10-13(20(31)32)2-5-17(16)29(19)9-1-6-23(25,26)27/h2-5,10-11H,1,6-9,12H2,(H,31,32)
InChIKeyATCXERIXZNOCPX-UHFFFAOYSA-N
XLogP4.79
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.42
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(6'-fluoro-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl)methyl]-1-(4,4,4-trifluorobutyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[(6'-fluoro-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl)methyl]-1-(4,4,4-trifluorobutyl)benzimidazole-5-carboxylic acid (CID 164626414) is 2-[(6'-fluoro-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl)methyl]-1-(4,4,4-trifluorobutyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[(6'-fluoro-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl)methyl]-1-(4,4,4-trifluorobutyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[(6'-fluoro-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl)methyl]-1-(4,4,4-trifluorobutyl)benzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(CN1C(=O)C3(CC3)c3ccc(F)cc31)n2CCCC(F)(F)F.
What is the InChIKey of 2-[(6'-fluoro-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl)methyl]-1-(4,4,4-trifluorobutyl)benzimidazole-5-carboxylic acid?
The InChIKey is ATCXERIXZNOCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F4N3O3/c24-14-3-4-15-18(11-14)30(21(33)22(15)7-8-22)12-19-28-16-10-13(20(31)32)2-5-17(16)29(19)9-1-6-23(25,26)27/h2-5,10-11H,1,6-9,12H2,(H,31,32).
What are the key properties of 2-[(6'-fluoro-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl)methyl]-1-(4,4,4-trifluorobutyl)benzimidazole-5-carboxylic acid?
2-[(6'-fluoro-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl)methyl]-1-(4,4,4-trifluorobutyl)benzimidazole-5-carboxylic acid has a molecular weight of 461.42 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6'-fluoro-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl)methyl]-1-(4,4,4-trifluorobutyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 164626414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).