tert-butyl 3-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-(2-phenylethylamino)propyl]indole-1-carboxylate

C39H39N3O5 — CID 68882684

About tert-butyl 3-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-(2-phenylethylamino)propyl]indole-1-carboxylate

tert-butyl 3-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-(2-phenylethylamino)propyl]indole-1-carboxylate (PubChem CID 68882684) has the molecular formula C39H39N3O5 and a molecular weight of 629.76 g/mol. Its IUPAC name is tert-butyl 3-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-(2-phenylethylamino)propyl]indole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-(2-phenylethylamino)propyl]indole-1-carboxylate
• PubChem CID: 68882684
• Molecular Formula: C39H39N3O5
• Molecular Weight: 629.76 g/mol
• Exact Mass: 629.29
• IUPAC Name: tert-butyl 3-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-(2-phenylethylamino)propyl]indole-1-carboxylate
• SMILES: CC(C)(C)OC(=O)n1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)NCCc2ccccc2)c2ccccc21
• InChI: InChI=1S/C39H39N3O5/c1-39(2,3)47-38(45)42-24-27(28-15-11-12-20-35(28)42)23-34(36(43)40-22-21-26-13-5-4-6-14-26)41-37(44)46-25-33-31-18-9-7-16-29(31)30-17-8-10-19-32(30)33/h4-20,24,33-34H,21-23,25H2,1-3H3,(H,40,43)(H,41,44)/t34-/m1/s1
• InChIKey: SGEZDFJPDHMNAJ-UUWRZZSWSA-N
• XLogP: 7.23
• TPSA: 98.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.76
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-(2-phenylethylamino)propyl]indole-1-carboxylate?

The IUPAC name of tert-butyl 3-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-(2-phenylethylamino)propyl]indole-1-carboxylate (CID 68882684) is tert-butyl 3-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-(2-phenylethylamino)propyl]indole-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-(2-phenylethylamino)propyl]indole-1-carboxylate?

The canonical SMILES for tert-butyl 3-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-(2-phenylethylamino)propyl]indole-1-carboxylate is CC(C)(C)OC(=O)n1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)NCCc2ccccc2)c2ccccc21.

What is the InChIKey of tert-butyl 3-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-(2-phenylethylamino)propyl]indole-1-carboxylate?

The InChIKey is SGEZDFJPDHMNAJ-UUWRZZSWSA-N. The full InChI is InChI=1S/C39H39N3O5/c1-39(2,3)47-38(45)42-24-27(28-15-11-12-20-35(28)42)23-34(36(43)40-22-21-26-13-5-4-6-14-26)41-37(44)46-25-33-31-18-9-7-16-29(31)30-17-8-10-19-32(30)33/h4-20,24,33-34H,21-23,25H2,1-3H3,(H,40,43)(H,41,44)/t34-/m1/s1.

What are the key properties of tert-butyl 3-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-(2-phenylethylamino)propyl]indole-1-carboxylate?

tert-butyl 3-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-(2-phenylethylamino)propyl]indole-1-carboxylate has a molecular weight of 629.76 g/mol, XLogP of 7.23, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-(2-phenylethylamino)propyl]indole-1-carboxylate is sourced from PubChem (CID 68882684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).