(2,3,4,5,6-pentafluorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate

C32H21F5N2O4 — CID 11006463

About (2,3,4,5,6-pentafluorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate

(2,3,4,5,6-pentafluorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate (PubChem CID 11006463) has the molecular formula C32H21F5N2O4 and a molecular weight of 592.52 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentafluorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate
• PubChem CID: 11006463
• Molecular Formula: C32H21F5N2O4
• Molecular Weight: 592.52 g/mol
• Exact Mass: 592.14
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate
• SMILES: O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Oc1c(F)c(F)c(F)c(F)c1F)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C32H21F5N2O4/c33-25-26(34)28(36)30(29(37)27(25)35)43-31(40)24(13-16-14-38-23-12-6-5-7-17(16)23)39-32(41)42-15-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h1-12,14,22,24,38H,13,15H2,(H,39,41)/t24-/m0/s1
• InChIKey: KLPGTAYCHANVFY-DEOSSOPVSA-N
• XLogP: 6.92
• TPSA: 80.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.52
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate?

The IUPAC name of (2,3,4,5,6-pentafluorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate (CID 11006463) is (2,3,4,5,6-pentafluorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate.

What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate?

The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate is O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Oc1c(F)c(F)c(F)c(F)c1F)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate?

The InChIKey is KLPGTAYCHANVFY-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H21F5N2O4/c33-25-26(34)28(36)30(29(37)27(25)35)43-31(40)24(13-16-14-38-23-12-6-5-7-17(16)23)39-32(41)42-15-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h1-12,14,22,24,38H,13,15H2,(H,39,41)/t24-/m0/s1.

What are the key properties of (2,3,4,5,6-pentafluorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate?

(2,3,4,5,6-pentafluorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate has a molecular weight of 592.52 g/mol, XLogP of 6.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6-pentafluorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 11006463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).