methyl 3-[(1S,2S)-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)benzoate

C30H26ClFN2O5 — CID 58305379

About methyl 3-[(1S,2S)-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)benzoate

methyl 3-[(1S,2S)-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)benzoate (PubChem CID 58305379) has the molecular formula C30H26ClFN2O5 and a molecular weight of 549.00 g/mol. Its IUPAC name is methyl 3-[(1S,2S)-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)benzoate.

Molecular Properties

• Compound Name: methyl 3-[(1S,2S)-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)benzoate
• PubChem CID: 58305379
• Molecular Formula: C30H26ClFN2O5
• Molecular Weight: 549.00 g/mol
• Exact Mass: 548.15
• IUPAC Name: methyl 3-[(1S,2S)-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)benzoate
• SMILES: COC(=O)c1cc(N2CCOC2=O)cc(N2C(=O)[C@]3(C[C@@]3(c3ccc(Cl)cc3)C(C)C)c3cc(F)ccc32)c1
• InChI: InChI=1S/C30H26ClFN2O5/c1-17(2)29(19-4-6-20(31)7-5-19)16-30(29)24-14-21(32)8-9-25(24)34(27(30)36)23-13-18(26(35)38-3)12-22(15-23)33-10-11-39-28(33)37/h4-9,12-15,17H,10-11,16H2,1-3H3/t29-,30-/m0/s1
• InChIKey: QJWHFHYIXJUOAK-KYJUHHDHSA-N
• XLogP: 6.14
• TPSA: 76.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.00
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1S,2S)-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)benzoate?

The IUPAC name of methyl 3-[(1S,2S)-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)benzoate (CID 58305379) is methyl 3-[(1S,2S)-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)benzoate.

What is the SMILES notation for methyl 3-[(1S,2S)-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)benzoate?

The canonical SMILES for methyl 3-[(1S,2S)-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)benzoate is COC(=O)c1cc(N2CCOC2=O)cc(N2C(=O)[C@]3(C[C@@]3(c3ccc(Cl)cc3)C(C)C)c3cc(F)ccc32)c1.

What is the InChIKey of methyl 3-[(1S,2S)-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)benzoate?

The InChIKey is QJWHFHYIXJUOAK-KYJUHHDHSA-N. The full InChI is InChI=1S/C30H26ClFN2O5/c1-17(2)29(19-4-6-20(31)7-5-19)16-30(29)24-14-21(32)8-9-25(24)34(27(30)36)23-13-18(26(35)38-3)12-22(15-23)33-10-11-39-28(33)37/h4-9,12-15,17H,10-11,16H2,1-3H3/t29-,30-/m0/s1.

What are the key properties of methyl 3-[(1S,2S)-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)benzoate?

methyl 3-[(1S,2S)-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)benzoate has a molecular weight of 549.00 g/mol, XLogP of 6.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(1S,2S)-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)benzoate is sourced from PubChem (CID 58305379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).