[1-(chloromethyl)-3-[1-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethyl]-5-formylpyrrole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphite

C31H32ClN4O8P — CID 155063664

About [1-(chloromethyl)-3-[1-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethyl]-5-formylpyrrole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphite

[1-(chloromethyl)-3-[1-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethyl]-5-formylpyrrole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphite (PubChem CID 155063664) has the molecular formula C31H32ClN4O8P and a molecular weight of 655.04 g/mol. Its IUPAC name is [1-(chloromethyl)-3-[1-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethyl]-5-formylpyrrole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphite.

Molecular Properties

• Compound Name: [1-(chloromethyl)-3-[1-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethyl]-5-formylpyrrole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphite
• PubChem CID: 155063664
• Molecular Formula: C31H32ClN4O8P
• Molecular Weight: 655.04 g/mol
• Exact Mass: 654.16
• IUPAC Name: [1-(chloromethyl)-3-[1-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethyl]-5-formylpyrrole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphite
• SMILES: O=Cc1ccc(C(=O)N2CC(CCl)c3c2cc(OP(O)O)c2ccccc32)n1CCNC(=O)CCCCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C31H32ClN4O8P/c32-17-20-18-36(25-16-26(44-45(42)43)22-6-3-4-7-23(22)30(20)25)31(41)24-10-9-21(19-37)34(24)15-13-33-27(38)8-2-1-5-14-35-28(39)11-12-29(35)40/h3-4,6-7,9-12,16,19-20,42-43H,1-2,5,8,13-15,17-18H2,(H,33,38)
• InChIKey: WKHVXDCWZHBATQ-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 158.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.04
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-(chloromethyl)-3-[1-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethyl]-5-formylpyrrole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphite?

The IUPAC name of [1-(chloromethyl)-3-[1-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethyl]-5-formylpyrrole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphite (CID 155063664) is [1-(chloromethyl)-3-[1-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethyl]-5-formylpyrrole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphite.

What is the SMILES notation for [1-(chloromethyl)-3-[1-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethyl]-5-formylpyrrole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphite?

The canonical SMILES for [1-(chloromethyl)-3-[1-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethyl]-5-formylpyrrole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphite is O=Cc1ccc(C(=O)N2CC(CCl)c3c2cc(OP(O)O)c2ccccc32)n1CCNC(=O)CCCCCN1C(=O)C=CC1=O.

What is the InChIKey of [1-(chloromethyl)-3-[1-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethyl]-5-formylpyrrole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphite?

The InChIKey is WKHVXDCWZHBATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN4O8P/c32-17-20-18-36(25-16-26(44-45(42)43)22-6-3-4-7-23(22)30(20)25)31(41)24-10-9-21(19-37)34(24)15-13-33-27(38)8-2-1-5-14-35-28(39)11-12-29(35)40/h3-4,6-7,9-12,16,19-20,42-43H,1-2,5,8,13-15,17-18H2,(H,33,38).

What are the key properties of [1-(chloromethyl)-3-[1-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethyl]-5-formylpyrrole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphite?

[1-(chloromethyl)-3-[1-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethyl]-5-formylpyrrole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphite has a molecular weight of 655.04 g/mol, XLogP of 3.63, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(chloromethyl)-3-[1-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethyl]-5-formylpyrrole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphite is sourced from PubChem (CID 155063664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).