9H-fluoren-9-ylmethyl 2,5-bis[(1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]pyrrole-1-carboxylate

C51H37Cl2N3O8 — CID 118265216

About 9H-fluoren-9-ylmethyl 2,5-bis[(1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]pyrrole-1-carboxylate

9H-fluoren-9-ylmethyl 2,5-bis[(1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]pyrrole-1-carboxylate (PubChem CID 118265216) has the molecular formula C51H37Cl2N3O8 and a molecular weight of 890.78 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 2,5-bis[(1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]pyrrole-1-carboxylate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl 2,5-bis[(1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]pyrrole-1-carboxylate
• PubChem CID: 118265216
• Molecular Formula: C51H37Cl2N3O8
• Molecular Weight: 890.78 g/mol
• Exact Mass: 889.20
• IUPAC Name: 9H-fluoren-9-ylmethyl 2,5-bis[(1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]pyrrole-1-carboxylate
• SMILES: CC(=O)Oc1cc2c(c3ccccc13)[C@H](CCl)CN2C(=O)C1=C=C=C(C(=O)N2C[C@@H](CCl)c3c2cc(OC(C)=O)c2ccccc32)N1C(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C51H37Cl2N3O8/c1-28(57)63-45-21-43-47(38-17-9-7-15-36(38)45)30(23-52)25-54(43)49(59)41-19-20-42(56(41)51(61)62-27-40-34-13-5-3-11-32(34)33-12-4-6-14-35(33)40)50(60)55-26-31(24-53)48-39-18-10-8-16-37(39)46(22-44(48)55)64-29(2)58/h3-18,21-22,30-31,40H,23-27H2,1-2H3/t30-,31-/m1/s1
• InChIKey: SVRODYXNPFLGNV-FIRIVFDPSA-N
• XLogP: 9.67
• TPSA: 122.76 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	890.78
LogP ≤ 5	9.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 2,5-bis[(1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]pyrrole-1-carboxylate?

The IUPAC name of 9H-fluoren-9-ylmethyl 2,5-bis[(1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]pyrrole-1-carboxylate (CID 118265216) is 9H-fluoren-9-ylmethyl 2,5-bis[(1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]pyrrole-1-carboxylate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl 2,5-bis[(1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]pyrrole-1-carboxylate?

The canonical SMILES for 9H-fluoren-9-ylmethyl 2,5-bis[(1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]pyrrole-1-carboxylate is CC(=O)Oc1cc2c(c3ccccc13)[C@H](CCl)CN2C(=O)C1=C=C=C(C(=O)N2C[C@@H](CCl)c3c2cc(OC(C)=O)c2ccccc32)N1C(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of 9H-fluoren-9-ylmethyl 2,5-bis[(1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]pyrrole-1-carboxylate?

The InChIKey is SVRODYXNPFLGNV-FIRIVFDPSA-N. The full InChI is InChI=1S/C51H37Cl2N3O8/c1-28(57)63-45-21-43-47(38-17-9-7-15-36(38)45)30(23-52)25-54(43)49(59)41-19-20-42(56(41)51(61)62-27-40-34-13-5-3-11-32(34)33-12-4-6-14-35(33)40)50(60)55-26-31(24-53)48-39-18-10-8-16-37(39)46(22-44(48)55)64-29(2)58/h3-18,21-22,30-31,40H,23-27H2,1-2H3/t30-,31-/m1/s1.

What are the key properties of 9H-fluoren-9-ylmethyl 2,5-bis[(1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]pyrrole-1-carboxylate?

9H-fluoren-9-ylmethyl 2,5-bis[(1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]pyrrole-1-carboxylate has a molecular weight of 890.78 g/mol, XLogP of 9.67, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl 2,5-bis[(1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]pyrrole-1-carboxylate is sourced from PubChem (CID 118265216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).