tert-butyl 2-[2-[[2,2-dimethylpropanoyl-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]amino]methyl]phenyl]acetate

C35H40N4O5 — CID 159552116

About tert-butyl 2-[2-[[2,2-dimethylpropanoyl-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]amino]methyl]phenyl]acetate

tert-butyl 2-[2-[[2,2-dimethylpropanoyl-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]amino]methyl]phenyl]acetate (PubChem CID 159552116) has the molecular formula C35H40N4O5 and a molecular weight of 596.73 g/mol. Its IUPAC name is tert-butyl 2-[2-[[2,2-dimethylpropanoyl-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]amino]methyl]phenyl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-[[2,2-dimethylpropanoyl-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]amino]methyl]phenyl]acetate
• PubChem CID: 159552116
• Molecular Formula: C35H40N4O5
• Molecular Weight: 596.73 g/mol
• Exact Mass: 596.30
• IUPAC Name: tert-butyl 2-[2-[[2,2-dimethylpropanoyl-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]amino]methyl]phenyl]acetate
• SMILES: CC(C)(C)OC(=O)Cc1ccccc1CN(CC(=O)Nc1ccc2c(c1)CC1(C2)C(=O)Nc2ncccc21)C(=O)C(C)(C)C
• InChI: InChI=1S/C35H40N4O5/c1-33(2,3)32(43)39(20-24-11-8-7-10-22(24)17-29(41)44-34(4,5)6)21-28(40)37-26-14-13-23-18-35(19-25(23)16-26)27-12-9-15-36-30(27)38-31(35)42/h7-16H,17-21H2,1-6H3,(H,37,40)(H,36,38,42)
• InChIKey: MFNHXBIPZVPNOP-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 117.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.73
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[[2,2-dimethylpropanoyl-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]amino]methyl]phenyl]acetate?

The IUPAC name of tert-butyl 2-[2-[[2,2-dimethylpropanoyl-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]amino]methyl]phenyl]acetate (CID 159552116) is tert-butyl 2-[2-[[2,2-dimethylpropanoyl-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]amino]methyl]phenyl]acetate.

What is the SMILES notation for tert-butyl 2-[2-[[2,2-dimethylpropanoyl-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]amino]methyl]phenyl]acetate?

The canonical SMILES for tert-butyl 2-[2-[[2,2-dimethylpropanoyl-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]amino]methyl]phenyl]acetate is CC(C)(C)OC(=O)Cc1ccccc1CN(CC(=O)Nc1ccc2c(c1)CC1(C2)C(=O)Nc2ncccc21)C(=O)C(C)(C)C.

What is the InChIKey of tert-butyl 2-[2-[[2,2-dimethylpropanoyl-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]amino]methyl]phenyl]acetate?

The InChIKey is MFNHXBIPZVPNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N4O5/c1-33(2,3)32(43)39(20-24-11-8-7-10-22(24)17-29(41)44-34(4,5)6)21-28(40)37-26-14-13-23-18-35(19-25(23)16-26)27-12-9-15-36-30(27)38-31(35)42/h7-16H,17-21H2,1-6H3,(H,37,40)(H,36,38,42).

What are the key properties of tert-butyl 2-[2-[[2,2-dimethylpropanoyl-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]amino]methyl]phenyl]acetate?

tert-butyl 2-[2-[[2,2-dimethylpropanoyl-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]amino]methyl]phenyl]acetate has a molecular weight of 596.73 g/mol, XLogP of 4.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[[2,2-dimethylpropanoyl-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]amino]methyl]phenyl]acetate is sourced from PubChem (CID 159552116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).