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

C29H24ClFN2O5 — CID 58305279

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

3-[(1R,2R)-2-(4-chlorophenyl)-5'-fluoro-2'-oxo-2-propan-2-ylspiro[cyclopropane-1,3'-indole]-1'-yl]-5-(2-oxo-1,3-oxazolidin-3-yl)benzoic acid (PubChem CID 58305279) has the molecular formula C29H24ClFN2O5 and a molecular weight of 534.97 g/mol. Its IUPAC name is 3-[(1R,2R)-2-(4-chlorophenyl)-5'-fluoro-2'-oxo-2-propan-2-ylspiro[cyclopropane-1,3'-indole]-1'-yl]-5-(2-oxo-1,3-oxazolidin-3-yl)benzoic acid.

Molecular Properties

• Compound Name: 3-[(1R,2R)-2-(4-chlorophenyl)-5'-fluoro-2'-oxo-2-propan-2-ylspiro[cyclopropane-1,3'-indole]-1'-yl]-5-(2-oxo-1,3-oxazolidin-3-yl)benzoic acid
• PubChem CID: 58305279
• Molecular Formula: C29H24ClFN2O5
• Molecular Weight: 534.97 g/mol
• Exact Mass: 534.14
• IUPAC Name: 3-[(1R,2R)-2-(4-chlorophenyl)-5'-fluoro-2'-oxo-2-propan-2-ylspiro[cyclopropane-1,3'-indole]-1'-yl]-5-(2-oxo-1,3-oxazolidin-3-yl)benzoic acid
• SMILES: CC(C)[C@@]1(c2ccc(Cl)cc2)C[C@@]12C(=O)N(c1cc(C(=O)O)cc(N3CCOC3=O)c1)c1ccc(F)cc12
• InChI: InChI=1S/C29H24ClFN2O5/c1-16(2)28(18-3-5-19(30)6-4-18)15-29(28)23-13-20(31)7-8-24(23)33(26(29)36)22-12-17(25(34)35)11-21(14-22)32-9-10-38-27(32)37/h3-8,11-14,16H,9-10,15H2,1-2H3,(H,34,35)/t28-,29-/m1/s1
• InChIKey: PURLIADYINTAGB-FQLXRVMXSA-N
• XLogP: 6.05
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.97
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2R)-2-(4-chlorophenyl)-5'-fluoro-2'-oxo-2-propan-2-ylspiro[cyclopropane-1,3'-indole]-1'-yl]-5-(2-oxo-1,3-oxazolidin-3-yl)benzoic acid?

The IUPAC name of 3-[(1R,2R)-2-(4-chlorophenyl)-5'-fluoro-2'-oxo-2-propan-2-ylspiro[cyclopropane-1,3'-indole]-1'-yl]-5-(2-oxo-1,3-oxazolidin-3-yl)benzoic acid (CID 58305279) is 3-[(1R,2R)-2-(4-chlorophenyl)-5'-fluoro-2'-oxo-2-propan-2-ylspiro[cyclopropane-1,3'-indole]-1'-yl]-5-(2-oxo-1,3-oxazolidin-3-yl)benzoic acid.

What is the SMILES notation for 3-[(1R,2R)-2-(4-chlorophenyl)-5'-fluoro-2'-oxo-2-propan-2-ylspiro[cyclopropane-1,3'-indole]-1'-yl]-5-(2-oxo-1,3-oxazolidin-3-yl)benzoic acid?

The canonical SMILES for 3-[(1R,2R)-2-(4-chlorophenyl)-5'-fluoro-2'-oxo-2-propan-2-ylspiro[cyclopropane-1,3'-indole]-1'-yl]-5-(2-oxo-1,3-oxazolidin-3-yl)benzoic acid is CC(C)[C@@]1(c2ccc(Cl)cc2)C[C@@]12C(=O)N(c1cc(C(=O)O)cc(N3CCOC3=O)c1)c1ccc(F)cc12.

What is the InChIKey of 3-[(1R,2R)-2-(4-chlorophenyl)-5'-fluoro-2'-oxo-2-propan-2-ylspiro[cyclopropane-1,3'-indole]-1'-yl]-5-(2-oxo-1,3-oxazolidin-3-yl)benzoic acid?

The InChIKey is PURLIADYINTAGB-FQLXRVMXSA-N. The full InChI is InChI=1S/C29H24ClFN2O5/c1-16(2)28(18-3-5-19(30)6-4-18)15-29(28)23-13-20(31)7-8-24(23)33(26(29)36)22-12-17(25(34)35)11-21(14-22)32-9-10-38-27(32)37/h3-8,11-14,16H,9-10,15H2,1-2H3,(H,34,35)/t28-,29-/m1/s1.

What are the key properties of 3-[(1R,2R)-2-(4-chlorophenyl)-5'-fluoro-2'-oxo-2-propan-2-ylspiro[cyclopropane-1,3'-indole]-1'-yl]-5-(2-oxo-1,3-oxazolidin-3-yl)benzoic acid?

3-[(1R,2R)-2-(4-chlorophenyl)-5'-fluoro-2'-oxo-2-propan-2-ylspiro[cyclopropane-1,3'-indole]-1'-yl]-5-(2-oxo-1,3-oxazolidin-3-yl)benzoic acid has a molecular weight of 534.97 g/mol, XLogP of 6.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,2R)-2-(4-chlorophenyl)-5'-fluoro-2'-oxo-2-propan-2-ylspiro[cyclopropane-1,3'-indole]-1'-yl]-5-(2-oxo-1,3-oxazolidin-3-yl)benzoic acid is sourced from PubChem (CID 58305279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).