N-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-2-oxo-1,3-dihydroindole-6-carboxamide

C29H25ClN4O5 — CID 126568052

About N-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-2-oxo-1,3-dihydroindole-6-carboxamide

N-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-2-oxo-1,3-dihydroindole-6-carboxamide (PubChem CID 126568052) has the molecular formula C29H25ClN4O5 and a molecular weight of 545.00 g/mol. Its IUPAC name is N-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-2-oxo-1,3-dihydroindole-6-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-2-oxo-1,3-dihydroindole-6-carboxamide
• PubChem CID: 126568052
• Molecular Formula: C29H25ClN4O5
• Molecular Weight: 545.00 g/mol
• Exact Mass: 544.15
• IUPAC Name: N-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-2-oxo-1,3-dihydroindole-6-carboxamide
• SMILES: O=C1Cc2ccc(C(=O)N[C@@H](Cc3ccccc3)C(=O)N3CCC4(C3)OC(=O)Nc3ccc(Cl)cc34)cc2N1
• InChI: InChI=1S/C29H25ClN4O5/c30-20-8-9-22-21(15-20)29(39-28(38)33-22)10-11-34(16-29)27(37)24(12-17-4-2-1-3-5-17)32-26(36)19-7-6-18-14-25(35)31-23(18)13-19/h1-9,13,15,24H,10-12,14,16H2,(H,31,35)(H,32,36)(H,33,38)/t24-,29?/m0/s1
• InChIKey: VKNRSGKFKSAQNS-CTLOQAHHSA-N
• XLogP: 3.87
• TPSA: 116.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.00
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-2-oxo-1,3-dihydroindole-6-carboxamide?

The IUPAC name of N-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-2-oxo-1,3-dihydroindole-6-carboxamide (CID 126568052) is N-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-2-oxo-1,3-dihydroindole-6-carboxamide.

What is the SMILES notation for N-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-2-oxo-1,3-dihydroindole-6-carboxamide?

The canonical SMILES for N-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-2-oxo-1,3-dihydroindole-6-carboxamide is O=C1Cc2ccc(C(=O)N[C@@H](Cc3ccccc3)C(=O)N3CCC4(C3)OC(=O)Nc3ccc(Cl)cc34)cc2N1.

What is the InChIKey of N-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-2-oxo-1,3-dihydroindole-6-carboxamide?

The InChIKey is VKNRSGKFKSAQNS-CTLOQAHHSA-N. The full InChI is InChI=1S/C29H25ClN4O5/c30-20-8-9-22-21(15-20)29(39-28(38)33-22)10-11-34(16-29)27(37)24(12-17-4-2-1-3-5-17)32-26(36)19-7-6-18-14-25(35)31-23(18)13-19/h1-9,13,15,24H,10-12,14,16H2,(H,31,35)(H,32,36)(H,33,38)/t24-,29?/m0/s1.

What are the key properties of N-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-2-oxo-1,3-dihydroindole-6-carboxamide?

N-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-2-oxo-1,3-dihydroindole-6-carboxamide has a molecular weight of 545.00 g/mol, XLogP of 3.87, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-2-oxo-1,3-dihydroindole-6-carboxamide is sourced from PubChem (CID 126568052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).