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

C54H46F4N2O6 — CID 157274964

IUPAC3-[[(1R,2R)-5'-fluoro-2-(4-fluorophenyl)-2'-oxo-2-propan-2-ylspiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid;3-[[(1S,2S)-5'-fluoro-2-(4-fluorophenyl)-2'-oxo-2-propan-2-ylspiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid
SMILESCC(C)[C@@]1(c2ccc(F)cc2)C[C@@]12C(=O)N(Cc1cccc(C(=O)O)c1)c1ccc(F)cc12.CC(C)[C@]1(c2ccc(F)cc2)C[C@]12C(=O)N(Cc1cccc(C(=O)O)c1)c1ccc(F)cc12
InChIInChI=1S/2C27H23F2NO3/c2*1-16(2)26(19-6-8-20(28)9-7-19)15-27(26)22-13-21(29)10-11-23(22)30(25(27)33)14-17-4-3-5-18(12-17)24(31)32/h2*3-13,16H,14-15H2,1-2H3,(H,31,32)/t2*26-,27-/m10/s1
InChIKeyAYZIEFPCPNXHST-RVIUILSASA-N
MW894.96 g/mol
LogP10.89
Rot. Bonds10

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

3-[[(1R,2R)-5'-fluoro-2-(4-fluorophenyl)-2'-oxo-2-propan-2-ylspiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid;3-[[(1S,2S)-5'-fluoro-2-(4-fluorophenyl)-2'-oxo-2-propan-2-ylspiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid (PubChem CID 157274964) has the molecular formula C54H46F4N2O6 and a molecular weight of 894.96 g/mol. Its IUPAC name is 3-[[(1R,2R)-5'-fluoro-2-(4-fluorophenyl)-2'-oxo-2-propan-2-ylspiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid;3-[[(1S,2S)-5'-fluoro-2-(4-fluorophenyl)-2'-oxo-2-propan-2-ylspiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(1R,2R)-5'-fluoro-2-(4-fluorophenyl)-2'-oxo-2-propan-2-ylspiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid;3-[[(1S,2S)-5'-fluoro-2-(4-fluorophenyl)-2'-oxo-2-propan-2-ylspiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid
PubChem CID157274964
Molecular FormulaC54H46F4N2O6
Molecular Weight894.96 g/mol
Exact Mass894.33
IUPAC Name3-[[(1R,2R)-5'-fluoro-2-(4-fluorophenyl)-2'-oxo-2-propan-2-ylspiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid;3-[[(1S,2S)-5'-fluoro-2-(4-fluorophenyl)-2'-oxo-2-propan-2-ylspiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid
SMILESCC(C)[C@@]1(c2ccc(F)cc2)C[C@@]12C(=O)N(Cc1cccc(C(=O)O)c1)c1ccc(F)cc12.CC(C)[C@]1(c2ccc(F)cc2)C[C@]12C(=O)N(Cc1cccc(C(=O)O)c1)c1ccc(F)cc12
InChIInChI=1S/2C27H23F2NO3/c2*1-16(2)26(19-6-8-20(28)9-7-19)15-27(26)22-13-21(29)10-11-23(22)30(25(27)33)14-17-4-3-5-18(12-17)24(31)32/h2*3-13,16H,14-15H2,1-2H3,(H,31,32)/t2*26-,27-/m10/s1
InChIKeyAYZIEFPCPNXHST-RVIUILSASA-N
XLogP10.89
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.96
LogP ≤ 510.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[(1R,2R)-5'-fluoro-2-(4-fluorophenyl)-2'-oxo-2-propan-2-ylspiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid;3-[[(1S,2S)-5'-fluoro-2-(4-fluorophenyl)-2'-oxo-2-propan-2-ylspiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid with MolForge

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Related Compounds

3-[[2-(4-cyanophenyl)-5'-fluoro-2'-oxo-2-propan-2-ylspiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid
CID 67232698
3-[[2-(3-chlorophenyl)-2'-oxo-2-propan-2-ylspiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid
CID 67233996
3-[[(1R,2R)-2-(4-fluorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid
CID 53246101
3-[[2-(3-fluorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid
CID 67234161
(2R)-3-benzoyl-1'-[(3-fluorophenyl)methyl]-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186378
3-[[(1R,2S)-2-(4-methylphenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid
CID 58305344
(3S)-1-[(3-fluorophenyl)methyl]-3-hydroxy-3-phenylindol-2-one
CID 95095514
(2S)-5'-fluoro-3-(4-methylbenzoyl)-1'-[(3-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186545
3-[(7-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]benzoic acid
CID 82055361
5'-chloro-3-(3-fluorobenzoyl)-1'-[(3-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46017038
1-[(3-fluorophenyl)methyl]-3-hydroxy-3-phenacylindol-2-one
CID 3708418
(2S)-1'-[(3-fluorophenyl)methyl]-5'-methoxy-3-(2-methylpropanoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186997

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,2R)-5'-fluoro-2-(4-fluorophenyl)-2'-oxo-2-propan-2-ylspiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid;3-[[(1S,2S)-5'-fluoro-2-(4-fluorophenyl)-2'-oxo-2-propan-2-ylspiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid?
The IUPAC name of 3-[[(1R,2R)-5'-fluoro-2-(4-fluorophenyl)-2'-oxo-2-propan-2-ylspiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid;3-[[(1S,2S)-5'-fluoro-2-(4-fluorophenyl)-2'-oxo-2-propan-2-ylspiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid (CID 157274964) is 3-[[(1R,2R)-5'-fluoro-2-(4-fluorophenyl)-2'-oxo-2-propan-2-ylspiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid;3-[[(1S,2S)-5'-fluoro-2-(4-fluorophenyl)-2'-oxo-2-propan-2-ylspiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[(1R,2R)-5'-fluoro-2-(4-fluorophenyl)-2'-oxo-2-propan-2-ylspiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid;3-[[(1S,2S)-5'-fluoro-2-(4-fluorophenyl)-2'-oxo-2-propan-2-ylspiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[(1R,2R)-5'-fluoro-2-(4-fluorophenyl)-2'-oxo-2-propan-2-ylspiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid;3-[[(1S,2S)-5'-fluoro-2-(4-fluorophenyl)-2'-oxo-2-propan-2-ylspiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid is CC(C)[C@@]1(c2ccc(F)cc2)C[C@@]12C(=O)N(Cc1cccc(C(=O)O)c1)c1ccc(F)cc12.CC(C)[C@]1(c2ccc(F)cc2)C[C@]12C(=O)N(Cc1cccc(C(=O)O)c1)c1ccc(F)cc12.
What is the InChIKey of 3-[[(1R,2R)-5'-fluoro-2-(4-fluorophenyl)-2'-oxo-2-propan-2-ylspiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid;3-[[(1S,2S)-5'-fluoro-2-(4-fluorophenyl)-2'-oxo-2-propan-2-ylspiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid?
The InChIKey is AYZIEFPCPNXHST-RVIUILSASA-N. The full InChI is InChI=1S/2C27H23F2NO3/c2*1-16(2)26(19-6-8-20(28)9-7-19)15-27(26)22-13-21(29)10-11-23(22)30(25(27)33)14-17-4-3-5-18(12-17)24(31)32/h2*3-13,16H,14-15H2,1-2H3,(H,31,32)/t2*26-,27-/m10/s1.
What are the key properties of 3-[[(1R,2R)-5'-fluoro-2-(4-fluorophenyl)-2'-oxo-2-propan-2-ylspiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid;3-[[(1S,2S)-5'-fluoro-2-(4-fluorophenyl)-2'-oxo-2-propan-2-ylspiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid?
3-[[(1R,2R)-5'-fluoro-2-(4-fluorophenyl)-2'-oxo-2-propan-2-ylspiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid;3-[[(1S,2S)-5'-fluoro-2-(4-fluorophenyl)-2'-oxo-2-propan-2-ylspiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid has a molecular weight of 894.96 g/mol, XLogP of 10.89, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,2R)-5'-fluoro-2-(4-fluorophenyl)-2'-oxo-2-propan-2-ylspiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid;3-[[(1S,2S)-5'-fluoro-2-(4-fluorophenyl)-2'-oxo-2-propan-2-ylspiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid is sourced from PubChem (CID 157274964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).