3-[[2-(4-cyanophenyl)-5'-fluoro-2'-oxo-2-propan-2-ylspiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid

C28H23FN2O3 — CID 67232698

IUPAC3-[[2-(4-cyanophenyl)-5'-fluoro-2'-oxo-2-propan-2-ylspiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid
SMILESCC(C)C1(c2ccc(C#N)cc2)CC12C(=O)N(Cc1cccc(C(=O)O)c1)c1ccc(F)cc12
InChIInChI=1S/C28H23FN2O3/c1-17(2)27(21-8-6-18(14-30)7-9-21)16-28(27)23-13-22(29)10-11-24(23)31(26(28)34)15-19-4-3-5-20(12-19)25(32)33/h3-13,17H,15-16H2,1-2H3,(H,32,33)
InChIKeySBAXAMPUDIIKHK-UHFFFAOYSA-N
MW454.50 g/mol
LogP5.18
Rot. Bonds5

About 3-[[2-(4-cyanophenyl)-5'-fluoro-2'-oxo-2-propan-2-ylspiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid

3-[[2-(4-cyanophenyl)-5'-fluoro-2'-oxo-2-propan-2-ylspiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid (PubChem CID 67232698) has the molecular formula C28H23FN2O3 and a molecular weight of 454.50 g/mol. Its IUPAC name is 3-[[2-(4-cyanophenyl)-5'-fluoro-2'-oxo-2-propan-2-ylspiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-(4-cyanophenyl)-5'-fluoro-2'-oxo-2-propan-2-ylspiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid
PubChem CID67232698
Molecular FormulaC28H23FN2O3
Molecular Weight454.50 g/mol
Exact Mass454.17
IUPAC Name3-[[2-(4-cyanophenyl)-5'-fluoro-2'-oxo-2-propan-2-ylspiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid
SMILESCC(C)C1(c2ccc(C#N)cc2)CC12C(=O)N(Cc1cccc(C(=O)O)c1)c1ccc(F)cc12
InChIInChI=1S/C28H23FN2O3/c1-17(2)27(21-8-6-18(14-30)7-9-21)16-28(27)23-13-22(29)10-11-24(23)31(26(28)34)15-19-4-3-5-20(12-19)25(32)33/h3-13,17H,15-16H2,1-2H3,(H,32,33)
InChIKeySBAXAMPUDIIKHK-UHFFFAOYSA-N
XLogP5.18
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.50
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-cyanophenyl)-5'-fluoro-2'-oxo-2-propan-2-ylspiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid?
The IUPAC name of 3-[[2-(4-cyanophenyl)-5'-fluoro-2'-oxo-2-propan-2-ylspiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid (CID 67232698) is 3-[[2-(4-cyanophenyl)-5'-fluoro-2'-oxo-2-propan-2-ylspiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[2-(4-cyanophenyl)-5'-fluoro-2'-oxo-2-propan-2-ylspiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[2-(4-cyanophenyl)-5'-fluoro-2'-oxo-2-propan-2-ylspiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid is CC(C)C1(c2ccc(C#N)cc2)CC12C(=O)N(Cc1cccc(C(=O)O)c1)c1ccc(F)cc12.
What is the InChIKey of 3-[[2-(4-cyanophenyl)-5'-fluoro-2'-oxo-2-propan-2-ylspiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid?
The InChIKey is SBAXAMPUDIIKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN2O3/c1-17(2)27(21-8-6-18(14-30)7-9-21)16-28(27)23-13-22(29)10-11-24(23)31(26(28)34)15-19-4-3-5-20(12-19)25(32)33/h3-13,17H,15-16H2,1-2H3,(H,32,33).
What are the key properties of 3-[[2-(4-cyanophenyl)-5'-fluoro-2'-oxo-2-propan-2-ylspiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid?
3-[[2-(4-cyanophenyl)-5'-fluoro-2'-oxo-2-propan-2-ylspiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid has a molecular weight of 454.50 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-cyanophenyl)-5'-fluoro-2'-oxo-2-propan-2-ylspiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid is sourced from PubChem (CID 67232698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).