methyl 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-carboxylate

C34H34ClN2O7P — CID 118261579

About methyl 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-carboxylate

methyl 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-carboxylate (PubChem CID 118261579) has the molecular formula C34H34ClN2O7P and a molecular weight of 649.08 g/mol. Its IUPAC name is methyl 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-carboxylate.

Molecular Properties

• Compound Name: methyl 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-carboxylate
• PubChem CID: 118261579
• Molecular Formula: C34H34ClN2O7P
• Molecular Weight: 649.08 g/mol
• Exact Mass: 648.18
• IUPAC Name: methyl 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-carboxylate
• SMILES: COC(=O)C12CC(C(=O)N3C[C@@H](CCl)c4c3cc(OP(=O)(OCc3ccccc3)OCc3ccccc3)c3[nH]cc(C)c43)(C1)C2
• InChI: InChI=1S/C34H34ClN2O7P/c1-22-15-36-30-27(44-45(40,42-17-23-9-5-3-6-10-23)43-18-24-11-7-4-8-12-24)13-26-29(28(22)30)25(14-35)16-37(26)31(38)33-19-34(20-33,21-33)32(39)41-2/h3-13,15,25,36H,14,16-21H2,1-2H3/t25-,33?,34?/m1/s1
• InChIKey: LHEFCRIRHYMTGZ-CXFGCQKDSA-N
• XLogP: 7.41
• TPSA: 107.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.08
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 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-carboxylate?

The IUPAC name of methyl 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-carboxylate (CID 118261579) is methyl 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-carboxylate.

What is the SMILES notation for methyl 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-carboxylate?

The canonical SMILES for methyl 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-carboxylate is COC(=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 methyl 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-carboxylate?

The InChIKey is LHEFCRIRHYMTGZ-CXFGCQKDSA-N. The full InChI is InChI=1S/C34H34ClN2O7P/c1-22-15-36-30-27(44-45(40,42-17-23-9-5-3-6-10-23)43-18-24-11-7-4-8-12-24)13-26-29(28(22)30)25(14-35)16-37(26)31(38)33-19-34(20-33,21-33)32(39)41-2/h3-13,15,25,36H,14,16-21H2,1-2H3/t25-,33?,34?/m1/s1.

What are the key properties of methyl 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-carboxylate?

methyl 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-carboxylate has a molecular weight of 649.08 g/mol, XLogP of 7.41, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 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-carboxylate is sourced from PubChem (CID 118261579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).