9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-1-methoxy-3-[2-(4-nitrobenzoyl)-1H-indol-3-yl]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

C39H34N4O8 — CID 139247438

About 9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-1-methoxy-3-[2-(4-nitrobenzoyl)-1H-indol-3-yl]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-1-methoxy-3-[2-(4-nitrobenzoyl)-1H-indol-3-yl]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 139247438) has the molecular formula C39H34N4O8 and a molecular weight of 686.72 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-1-methoxy-3-[2-(4-nitrobenzoyl)-1H-indol-3-yl]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-1-methoxy-3-[2-(4-nitrobenzoyl)-1H-indol-3-yl]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 139247438
• Molecular Formula: C39H34N4O8
• Molecular Weight: 686.72 g/mol
• Exact Mass: 686.24
• IUPAC Name: 9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-1-methoxy-3-[2-(4-nitrobenzoyl)-1H-indol-3-yl]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
• SMILES: COC(=O)[C@H](Cc1c(C(=O)c2ccc([N+](=O)[O-])cc2)[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C39H34N4O8/c1-50-38(46)33(21-30-29-13-6-7-14-32(29)40-35(30)36(44)23-16-18-24(19-17-23)43(48)49)41-37(45)34-15-8-20-42(34)39(47)51-22-31-27-11-4-2-9-25(27)26-10-3-5-12-28(26)31/h2-7,9-14,16-19,31,33-34,40H,8,15,20-22H2,1H3,(H,41,45)/t33-,34-/m0/s1
• InChIKey: MFIZGFTXDCQWMM-HEVIKAOCSA-N
• XLogP: 5.92
• TPSA: 160.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.72
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-1-methoxy-3-[2-(4-nitrobenzoyl)-1H-indol-3-yl]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of 9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-1-methoxy-3-[2-(4-nitrobenzoyl)-1H-indol-3-yl]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 139247438) is 9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-1-methoxy-3-[2-(4-nitrobenzoyl)-1H-indol-3-yl]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-1-methoxy-3-[2-(4-nitrobenzoyl)-1H-indol-3-yl]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for 9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-1-methoxy-3-[2-(4-nitrobenzoyl)-1H-indol-3-yl]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is COC(=O)[C@H](Cc1c(C(=O)c2ccc([N+](=O)[O-])cc2)[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of 9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-1-methoxy-3-[2-(4-nitrobenzoyl)-1H-indol-3-yl]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is MFIZGFTXDCQWMM-HEVIKAOCSA-N. The full InChI is InChI=1S/C39H34N4O8/c1-50-38(46)33(21-30-29-13-6-7-14-32(29)40-35(30)36(44)23-16-18-24(19-17-23)43(48)49)41-37(45)34-15-8-20-42(34)39(47)51-22-31-27-11-4-2-9-25(27)26-10-3-5-12-28(26)31/h2-7,9-14,16-19,31,33-34,40H,8,15,20-22H2,1H3,(H,41,45)/t33-,34-/m0/s1.

What are the key properties of 9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-1-methoxy-3-[2-(4-nitrobenzoyl)-1H-indol-3-yl]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?

9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-1-methoxy-3-[2-(4-nitrobenzoyl)-1H-indol-3-yl]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 686.72 g/mol, XLogP of 5.92, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-1-methoxy-3-[2-(4-nitrobenzoyl)-1H-indol-3-yl]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 139247438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).