tert-butyl (2S)-2-[[1-methoxy-3-[(3S)-3-(3-methylbut-2-enyl)-2-oxo-1H-indol-3-yl]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

C27H37N3O6 — CID 11364046

About tert-butyl (2S)-2-[[1-methoxy-3-[(3S)-3-(3-methylbut-2-enyl)-2-oxo-1H-indol-3-yl]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[1-methoxy-3-[(3S)-3-(3-methylbut-2-enyl)-2-oxo-1H-indol-3-yl]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 11364046) has the molecular formula C27H37N3O6 and a molecular weight of 499.61 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[1-methoxy-3-[(3S)-3-(3-methylbut-2-enyl)-2-oxo-1H-indol-3-yl]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[1-methoxy-3-[(3S)-3-(3-methylbut-2-enyl)-2-oxo-1H-indol-3-yl]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 11364046
• Molecular Formula: C27H37N3O6
• Molecular Weight: 499.61 g/mol
• Exact Mass: 499.27
• IUPAC Name: tert-butyl (2S)-2-[[1-methoxy-3-[(3S)-3-(3-methylbut-2-enyl)-2-oxo-1H-indol-3-yl]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
• SMILES: COC(=O)C(C[C@]1(CC=C(C)C)C(=O)Nc2ccccc21)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C27H37N3O6/c1-17(2)13-14-27(18-10-7-8-11-19(18)29-24(27)33)16-20(23(32)35-6)28-22(31)21-12-9-15-30(21)25(34)36-26(3,4)5/h7-8,10-11,13,20-21H,9,12,14-16H2,1-6H3,(H,28,31)(H,29,33)/t20?,21-,27-/m0/s1
• InChIKey: MDZJCJIVNPTGCW-PNSJCDHTSA-N
• XLogP: 3.68
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.61
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[1-methoxy-3-[(3S)-3-(3-methylbut-2-enyl)-2-oxo-1H-indol-3-yl]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[[1-methoxy-3-[(3S)-3-(3-methylbut-2-enyl)-2-oxo-1H-indol-3-yl]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 11364046) is tert-butyl (2S)-2-[[1-methoxy-3-[(3S)-3-(3-methylbut-2-enyl)-2-oxo-1H-indol-3-yl]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[[1-methoxy-3-[(3S)-3-(3-methylbut-2-enyl)-2-oxo-1H-indol-3-yl]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[[1-methoxy-3-[(3S)-3-(3-methylbut-2-enyl)-2-oxo-1H-indol-3-yl]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is COC(=O)C(C[C@]1(CC=C(C)C)C(=O)Nc2ccccc21)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S)-2-[[1-methoxy-3-[(3S)-3-(3-methylbut-2-enyl)-2-oxo-1H-indol-3-yl]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is MDZJCJIVNPTGCW-PNSJCDHTSA-N. The full InChI is InChI=1S/C27H37N3O6/c1-17(2)13-14-27(18-10-7-8-11-19(18)29-24(27)33)16-20(23(32)35-6)28-22(31)21-12-9-15-30(21)25(34)36-26(3,4)5/h7-8,10-11,13,20-21H,9,12,14-16H2,1-6H3,(H,28,31)(H,29,33)/t20?,21-,27-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[1-methoxy-3-[(3S)-3-(3-methylbut-2-enyl)-2-oxo-1H-indol-3-yl]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[[1-methoxy-3-[(3S)-3-(3-methylbut-2-enyl)-2-oxo-1H-indol-3-yl]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 499.61 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[1-methoxy-3-[(3S)-3-(3-methylbut-2-enyl)-2-oxo-1H-indol-3-yl]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 11364046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).