tert-butyl N-[(3R)-3-[(1S)-1-(3-bromophenyl)-2-oxo-2-pyrazol-1-ylethyl]-1-methyl-2-oxoindol-3-yl]carbamate

C25H25BrN4O4 — CID 102338859

About tert-butyl N-[(3R)-3-[(1S)-1-(3-bromophenyl)-2-oxo-2-pyrazol-1-ylethyl]-1-methyl-2-oxoindol-3-yl]carbamate

tert-butyl N-[(3R)-3-[(1S)-1-(3-bromophenyl)-2-oxo-2-pyrazol-1-ylethyl]-1-methyl-2-oxoindol-3-yl]carbamate (PubChem CID 102338859) has the molecular formula C25H25BrN4O4 and a molecular weight of 525.40 g/mol. Its IUPAC name is tert-butyl N-[(3R)-3-[(1S)-1-(3-bromophenyl)-2-oxo-2-pyrazol-1-ylethyl]-1-methyl-2-oxoindol-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-3-[(1S)-1-(3-bromophenyl)-2-oxo-2-pyrazol-1-ylethyl]-1-methyl-2-oxoindol-3-yl]carbamate
• PubChem CID: 102338859
• Molecular Formula: C25H25BrN4O4
• Molecular Weight: 525.40 g/mol
• Exact Mass: 524.11
• IUPAC Name: tert-butyl N-[(3R)-3-[(1S)-1-(3-bromophenyl)-2-oxo-2-pyrazol-1-ylethyl]-1-methyl-2-oxoindol-3-yl]carbamate
• SMILES: CN1C(=O)[C@@](NC(=O)OC(C)(C)C)([C@@H](C(=O)n2cccn2)c2cccc(Br)c2)c2ccccc21
• InChI: InChI=1S/C25H25BrN4O4/c1-24(2,3)34-23(33)28-25(18-11-5-6-12-19(18)29(4)22(25)32)20(16-9-7-10-17(26)15-16)21(31)30-14-8-13-27-30/h5-15,20H,1-4H3,(H,28,33)/t20-,25+/m1/s1
• InChIKey: LITZSAHDZNPLDK-NLFFAJNJSA-N
• XLogP: 4.47
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.40
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-3-[(1S)-1-(3-bromophenyl)-2-oxo-2-pyrazol-1-ylethyl]-1-methyl-2-oxoindol-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R)-3-[(1S)-1-(3-bromophenyl)-2-oxo-2-pyrazol-1-ylethyl]-1-methyl-2-oxoindol-3-yl]carbamate (CID 102338859) is tert-butyl N-[(3R)-3-[(1S)-1-(3-bromophenyl)-2-oxo-2-pyrazol-1-ylethyl]-1-methyl-2-oxoindol-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R)-3-[(1S)-1-(3-bromophenyl)-2-oxo-2-pyrazol-1-ylethyl]-1-methyl-2-oxoindol-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R)-3-[(1S)-1-(3-bromophenyl)-2-oxo-2-pyrazol-1-ylethyl]-1-methyl-2-oxoindol-3-yl]carbamate is CN1C(=O)[C@@](NC(=O)OC(C)(C)C)([C@@H](C(=O)n2cccn2)c2cccc(Br)c2)c2ccccc21.

What is the InChIKey of tert-butyl N-[(3R)-3-[(1S)-1-(3-bromophenyl)-2-oxo-2-pyrazol-1-ylethyl]-1-methyl-2-oxoindol-3-yl]carbamate?

The InChIKey is LITZSAHDZNPLDK-NLFFAJNJSA-N. The full InChI is InChI=1S/C25H25BrN4O4/c1-24(2,3)34-23(33)28-25(18-11-5-6-12-19(18)29(4)22(25)32)20(16-9-7-10-17(26)15-16)21(31)30-14-8-13-27-30/h5-15,20H,1-4H3,(H,28,33)/t20-,25+/m1/s1.

What are the key properties of tert-butyl N-[(3R)-3-[(1S)-1-(3-bromophenyl)-2-oxo-2-pyrazol-1-ylethyl]-1-methyl-2-oxoindol-3-yl]carbamate?

tert-butyl N-[(3R)-3-[(1S)-1-(3-bromophenyl)-2-oxo-2-pyrazol-1-ylethyl]-1-methyl-2-oxoindol-3-yl]carbamate has a molecular weight of 525.40 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-3-[(1S)-1-(3-bromophenyl)-2-oxo-2-pyrazol-1-ylethyl]-1-methyl-2-oxoindol-3-yl]carbamate is sourced from PubChem (CID 102338859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).