[8-(chloromethyl)-6-[3-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-3-ethyl-1-methylcyclobutanecarbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] dihydrogen phosphite

C33H37Cl2N4O6P — CID 138457882

About [8-(chloromethyl)-6-[3-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-3-ethyl-1-methylcyclobutanecarbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] dihydrogen phosphite

[8-(chloromethyl)-6-[3-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-3-ethyl-1-methylcyclobutanecarbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] dihydrogen phosphite (PubChem CID 138457882) has the molecular formula C33H37Cl2N4O6P and a molecular weight of 687.56 g/mol. Its IUPAC name is [8-(chloromethyl)-6-[3-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-3-ethyl-1-methylcyclobutanecarbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] dihydrogen phosphite.

Molecular Properties

• Compound Name: [8-(chloromethyl)-6-[3-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-3-ethyl-1-methylcyclobutanecarbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] dihydrogen phosphite
• PubChem CID: 138457882
• Molecular Formula: C33H37Cl2N4O6P
• Molecular Weight: 687.56 g/mol
• Exact Mass: 686.18
• IUPAC Name: [8-(chloromethyl)-6-[3-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-3-ethyl-1-methylcyclobutanecarbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] dihydrogen phosphite
• SMILES: CCC1(C(=O)N2CC(CCl)c3c2cc(O)c2[nH]cc(C)c32)CC(C)(C(=O)N2CC(CCl)c3c2cc(OP(O)O)c2[nH]cc(C)c32)C1
• InChI: InChI=1S/C33H37Cl2N4O6P/c1-5-33(31(42)39-13-19(9-35)26-20(39)6-22(40)28-24(26)16(2)10-36-28)14-32(4,15-33)30(41)38-12-18(8-34)27-21(38)7-23(45-46(43)44)29-25(27)17(3)11-37-29/h6-7,10-11,18-19,36-37,40,43-44H,5,8-9,12-15H2,1-4H3
• InChIKey: GQEPYMZQZATSFP-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 142.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.56
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

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 [8-(chloromethyl)-6-[3-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-3-ethyl-1-methylcyclobutanecarbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] dihydrogen phosphite?

The IUPAC name of [8-(chloromethyl)-6-[3-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-3-ethyl-1-methylcyclobutanecarbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] dihydrogen phosphite (CID 138457882) is [8-(chloromethyl)-6-[3-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-3-ethyl-1-methylcyclobutanecarbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] dihydrogen phosphite.

What is the SMILES notation for [8-(chloromethyl)-6-[3-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-3-ethyl-1-methylcyclobutanecarbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] dihydrogen phosphite?

The canonical SMILES for [8-(chloromethyl)-6-[3-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-3-ethyl-1-methylcyclobutanecarbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] dihydrogen phosphite is CCC1(C(=O)N2CC(CCl)c3c2cc(O)c2[nH]cc(C)c32)CC(C)(C(=O)N2CC(CCl)c3c2cc(OP(O)O)c2[nH]cc(C)c32)C1.

What is the InChIKey of [8-(chloromethyl)-6-[3-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-3-ethyl-1-methylcyclobutanecarbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] dihydrogen phosphite?

The InChIKey is GQEPYMZQZATSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37Cl2N4O6P/c1-5-33(31(42)39-13-19(9-35)26-20(39)6-22(40)28-24(26)16(2)10-36-28)14-32(4,15-33)30(41)38-12-18(8-34)27-21(38)7-23(45-46(43)44)29-25(27)17(3)11-37-29/h6-7,10-11,18-19,36-37,40,43-44H,5,8-9,12-15H2,1-4H3.

What are the key properties of [8-(chloromethyl)-6-[3-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-3-ethyl-1-methylcyclobutanecarbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] dihydrogen phosphite?

[8-(chloromethyl)-6-[3-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-3-ethyl-1-methylcyclobutanecarbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] dihydrogen phosphite has a molecular weight of 687.56 g/mol, XLogP of 6.80, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [8-(chloromethyl)-6-[3-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-3-ethyl-1-methylcyclobutanecarbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] dihydrogen phosphite is sourced from PubChem (CID 138457882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).