3-[[5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2'-oxospiro[cyclopentane-1,3'-indole]-1'-yl]methyl]benzoic acid

C33H28Cl2N2O5 — CID 146531367

About 3-[[5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2'-oxospiro[cyclopentane-1,3'-indole]-1'-yl]methyl]benzoic acid

3-[[5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2'-oxospiro[cyclopentane-1,3'-indole]-1'-yl]methyl]benzoic acid (PubChem CID 146531367) has the molecular formula C33H28Cl2N2O5 and a molecular weight of 603.50 g/mol. Its IUPAC name is 3-[[5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2'-oxospiro[cyclopentane-1,3'-indole]-1'-yl]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2'-oxospiro[cyclopentane-1,3'-indole]-1'-yl]methyl]benzoic acid
• PubChem CID: 146531367
• Molecular Formula: C33H28Cl2N2O5
• Molecular Weight: 603.50 g/mol
• Exact Mass: 602.14
• IUPAC Name: 3-[[5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2'-oxospiro[cyclopentane-1,3'-indole]-1'-yl]methyl]benzoic acid
• SMILES: O=C(O)c1cccc(CN2C(=O)C3(CCCC3)c3cc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)ccc32)c1
• InChI: InChI=1S/C33H28Cl2N2O5/c34-25-7-4-8-26(35)28(25)29-23(30(42-36-29)20-9-10-20)18-41-22-11-12-27-24(16-22)33(13-1-2-14-33)32(40)37(27)17-19-5-3-6-21(15-19)31(38)39/h3-8,11-12,15-16,20H,1-2,9-10,13-14,17-18H2,(H,38,39)
• InChIKey: XLUOXISDMFFNNF-UHFFFAOYSA-N
• XLogP: 8.16
• TPSA: 92.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.50
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2'-oxospiro[cyclopentane-1,3'-indole]-1'-yl]methyl]benzoic acid?

The IUPAC name of 3-[[5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2'-oxospiro[cyclopentane-1,3'-indole]-1'-yl]methyl]benzoic acid (CID 146531367) is 3-[[5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2'-oxospiro[cyclopentane-1,3'-indole]-1'-yl]methyl]benzoic acid.

What is the SMILES notation for 3-[[5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2'-oxospiro[cyclopentane-1,3'-indole]-1'-yl]methyl]benzoic acid?

The canonical SMILES for 3-[[5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2'-oxospiro[cyclopentane-1,3'-indole]-1'-yl]methyl]benzoic acid is O=C(O)c1cccc(CN2C(=O)C3(CCCC3)c3cc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)ccc32)c1.

What is the InChIKey of 3-[[5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2'-oxospiro[cyclopentane-1,3'-indole]-1'-yl]methyl]benzoic acid?

The InChIKey is XLUOXISDMFFNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28Cl2N2O5/c34-25-7-4-8-26(35)28(25)29-23(30(42-36-29)20-9-10-20)18-41-22-11-12-27-24(16-22)33(13-1-2-14-33)32(40)37(27)17-19-5-3-6-21(15-19)31(38)39/h3-8,11-12,15-16,20H,1-2,9-10,13-14,17-18H2,(H,38,39).

What are the key properties of 3-[[5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2'-oxospiro[cyclopentane-1,3'-indole]-1'-yl]methyl]benzoic acid?

3-[[5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2'-oxospiro[cyclopentane-1,3'-indole]-1'-yl]methyl]benzoic acid has a molecular weight of 603.50 g/mol, XLogP of 8.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2'-oxospiro[cyclopentane-1,3'-indole]-1'-yl]methyl]benzoic acid is sourced from PubChem (CID 146531367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).