[1-(chloromethyl)-3-[3-[1-(5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl)cyclopropyl]propanoyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate

C32H30ClN2O7P — CID 123211111

About [1-(chloromethyl)-3-[3-[1-(5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl)cyclopropyl]propanoyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate

[1-(chloromethyl)-3-[3-[1-(5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl)cyclopropyl]propanoyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate (PubChem CID 123211111) has the molecular formula C32H30ClN2O7P and a molecular weight of 621.03 g/mol. Its IUPAC name is [1-(chloromethyl)-3-[3-[1-(5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl)cyclopropyl]propanoyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [1-(chloromethyl)-3-[3-[1-(5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl)cyclopropyl]propanoyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate
• PubChem CID: 123211111
• Molecular Formula: C32H30ClN2O7P
• Molecular Weight: 621.03 g/mol
• Exact Mass: 620.15
• IUPAC Name: [1-(chloromethyl)-3-[3-[1-(5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl)cyclopropyl]propanoyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate
• SMILES: O=C(CCC1(C(=O)N2CCc3c2cc(O)c2ccccc32)CC1)N1CC(CCl)c2c1cc(OP(=O)(O)O)c1ccccc21
• InChI: InChI=1S/C32H30ClN2O7P/c33-17-19-18-35(26-16-28(42-43(39,40)41)23-7-3-4-8-24(23)30(19)26)29(37)9-11-32(12-13-32)31(38)34-14-10-21-20-5-1-2-6-22(20)27(36)15-25(21)34/h1-8,15-16,19,36H,9-14,17-18H2,(H2,39,40,41)
• InChIKey: LJXKQRIDYVNZMI-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 127.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.03
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 [1-(chloromethyl)-3-[3-[1-(5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl)cyclopropyl]propanoyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate?

The IUPAC name of [1-(chloromethyl)-3-[3-[1-(5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl)cyclopropyl]propanoyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate (CID 123211111) is [1-(chloromethyl)-3-[3-[1-(5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl)cyclopropyl]propanoyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate.

What is the SMILES notation for [1-(chloromethyl)-3-[3-[1-(5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl)cyclopropyl]propanoyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate?

The canonical SMILES for [1-(chloromethyl)-3-[3-[1-(5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl)cyclopropyl]propanoyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate is O=C(CCC1(C(=O)N2CCc3c2cc(O)c2ccccc32)CC1)N1CC(CCl)c2c1cc(OP(=O)(O)O)c1ccccc21.

What is the InChIKey of [1-(chloromethyl)-3-[3-[1-(5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl)cyclopropyl]propanoyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate?

The InChIKey is LJXKQRIDYVNZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClN2O7P/c33-17-19-18-35(26-16-28(42-43(39,40)41)23-7-3-4-8-24(23)30(19)26)29(37)9-11-32(12-13-32)31(38)34-14-10-21-20-5-1-2-6-22(20)27(36)15-25(21)34/h1-8,15-16,19,36H,9-14,17-18H2,(H2,39,40,41).

What are the key properties of [1-(chloromethyl)-3-[3-[1-(5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl)cyclopropyl]propanoyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate?

[1-(chloromethyl)-3-[3-[1-(5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl)cyclopropyl]propanoyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate has a molecular weight of 621.03 g/mol, XLogP of 5.99, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(chloromethyl)-3-[3-[1-(5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl)cyclopropyl]propanoyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate is sourced from PubChem (CID 123211111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).