[(8S)-6-[3-[(8S)-4-bis(phenylmethoxy)phosphoryloxy-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] acetate

C47H45Cl2N4O8P — CID 118261580

About [(8S)-6-[3-[(8S)-4-bis(phenylmethoxy)phosphoryloxy-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] acetate

[(8S)-6-[3-[(8S)-4-bis(phenylmethoxy)phosphoryloxy-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] acetate (PubChem CID 118261580) has the molecular formula C47H45Cl2N4O8P and a molecular weight of 895.78 g/mol. Its IUPAC name is [(8S)-6-[3-[(8S)-4-bis(phenylmethoxy)phosphoryloxy-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] acetate.

Molecular Properties

• Compound Name: [(8S)-6-[3-[(8S)-4-bis(phenylmethoxy)phosphoryloxy-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] acetate
• PubChem CID: 118261580
• Molecular Formula: C47H45Cl2N4O8P
• Molecular Weight: 895.78 g/mol
• Exact Mass: 894.24
• IUPAC Name: [(8S)-6-[3-[(8S)-4-bis(phenylmethoxy)phosphoryloxy-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] acetate
• SMILES: CC(=O)Oc1cc2c(c3c(C)c[nH]c13)[C@H](CCl)CN2C(=O)C12CC(C(=O)N3C[C@@H](CCl)c4c3cc(OP(=O)(OCc3ccccc3)OCc3ccccc3)c3[nH]cc(C)c43)(C1)C2
• InChI: InChI=1S/C47H45Cl2N4O8P/c1-27-18-50-42-36(60-29(3)54)14-34-40(38(27)42)32(16-48)20-52(34)44(55)46-24-47(25-46,26-46)45(56)53-21-33(17-49)41-35(53)15-37(43-39(41)28(2)19-51-43)61-62(57,58-22-30-10-6-4-7-11-30)59-23-31-12-8-5-9-13-31/h4-15,18-19,32-33,50-51H,16-17,20-26H2,1-3H3/t32-,33-,46?,47?/m1/s1
• InChIKey: CKJVHXJEJKYEFM-BPSAEQTASA-N
• XLogP: 10.32
• TPSA: 143.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.78
LogP ≤ 5	10.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(8S)-6-[3-[(8S)-4-bis(phenylmethoxy)phosphoryloxy-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] acetate?

The IUPAC name of [(8S)-6-[3-[(8S)-4-bis(phenylmethoxy)phosphoryloxy-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] acetate (CID 118261580) is [(8S)-6-[3-[(8S)-4-bis(phenylmethoxy)phosphoryloxy-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] acetate.

What is the SMILES notation for [(8S)-6-[3-[(8S)-4-bis(phenylmethoxy)phosphoryloxy-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] acetate?

The canonical SMILES for [(8S)-6-[3-[(8S)-4-bis(phenylmethoxy)phosphoryloxy-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] acetate is CC(=O)Oc1cc2c(c3c(C)c[nH]c13)[C@H](CCl)CN2C(=O)C12CC(C(=O)N3C[C@@H](CCl)c4c3cc(OP(=O)(OCc3ccccc3)OCc3ccccc3)c3[nH]cc(C)c43)(C1)C2.

What is the InChIKey of [(8S)-6-[3-[(8S)-4-bis(phenylmethoxy)phosphoryloxy-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] acetate?

The InChIKey is CKJVHXJEJKYEFM-BPSAEQTASA-N. The full InChI is InChI=1S/C47H45Cl2N4O8P/c1-27-18-50-42-36(60-29(3)54)14-34-40(38(27)42)32(16-48)20-52(34)44(55)46-24-47(25-46,26-46)45(56)53-21-33(17-49)41-35(53)15-37(43-39(41)28(2)19-51-43)61-62(57,58-22-30-10-6-4-7-11-30)59-23-31-12-8-5-9-13-31/h4-15,18-19,32-33,50-51H,16-17,20-26H2,1-3H3/t32-,33-,46?,47?/m1/s1.

What are the key properties of [(8S)-6-[3-[(8S)-4-bis(phenylmethoxy)phosphoryloxy-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] acetate?

[(8S)-6-[3-[(8S)-4-bis(phenylmethoxy)phosphoryloxy-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] acetate has a molecular weight of 895.78 g/mol, XLogP of 10.32, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(8S)-6-[3-[(8S)-4-bis(phenylmethoxy)phosphoryloxy-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] acetate is sourced from PubChem (CID 118261580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).