8-(chloromethyl)-6-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenylmethoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylic acid

C34H27ClN2O5 — CID 122213225

About 8-(chloromethyl)-6-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenylmethoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylic acid

8-(chloromethyl)-6-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenylmethoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylic acid (PubChem CID 122213225) has the molecular formula C34H27ClN2O5 and a molecular weight of 579.05 g/mol. Its IUPAC name is 8-(chloromethyl)-6-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenylmethoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 8-(chloromethyl)-6-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenylmethoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylic acid
• PubChem CID: 122213225
• Molecular Formula: C34H27ClN2O5
• Molecular Weight: 579.05 g/mol
• Exact Mass: 578.16
• IUPAC Name: 8-(chloromethyl)-6-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenylmethoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylic acid
• SMILES: O=C(O)c1cc2c3c(cc(OCc4ccccc4)c2[nH]1)N(C(=O)OCC1c2ccccc2-c2ccccc21)CC3CCl
• InChI: InChI=1S/C34H27ClN2O5/c35-16-21-17-37(34(40)42-19-27-24-12-6-4-10-22(24)23-11-5-7-13-25(23)27)29-15-30(41-18-20-8-2-1-3-9-20)32-26(31(21)29)14-28(36-32)33(38)39/h1-15,21,27,36H,16-19H2,(H,38,39)
• InChIKey: BZVGOJKEKOQCED-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 91.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.05
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(chloromethyl)-6-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenylmethoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylic acid?

The IUPAC name of 8-(chloromethyl)-6-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenylmethoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylic acid (CID 122213225) is 8-(chloromethyl)-6-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenylmethoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylic acid.

What is the SMILES notation for 8-(chloromethyl)-6-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenylmethoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylic acid?

The canonical SMILES for 8-(chloromethyl)-6-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenylmethoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylic acid is O=C(O)c1cc2c3c(cc(OCc4ccccc4)c2[nH]1)N(C(=O)OCC1c2ccccc2-c2ccccc21)CC3CCl.

What is the InChIKey of 8-(chloromethyl)-6-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenylmethoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylic acid?

The InChIKey is BZVGOJKEKOQCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27ClN2O5/c35-16-21-17-37(34(40)42-19-27-24-12-6-4-10-22(24)23-11-5-7-13-25(23)27)29-15-30(41-18-20-8-2-1-3-9-20)32-26(31(21)29)14-28(36-32)33(38)39/h1-15,21,27,36H,16-19H2,(H,38,39).

What are the key properties of 8-(chloromethyl)-6-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenylmethoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylic acid?

8-(chloromethyl)-6-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenylmethoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylic acid has a molecular weight of 579.05 g/mol, XLogP of 7.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(chloromethyl)-6-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenylmethoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylic acid is sourced from PubChem (CID 122213225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).