tert-butyl 1-(chloromethyl)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-1,2-dihydrobenzo[e]indole-3-carboxylate

C28H32ClN3O5 — CID 118129635

About tert-butyl 1-(chloromethyl)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-1,2-dihydrobenzo[e]indole-3-carboxylate

tert-butyl 1-(chloromethyl)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-1,2-dihydrobenzo[e]indole-3-carboxylate (PubChem CID 118129635) has the molecular formula C28H32ClN3O5 and a molecular weight of 526.03 g/mol. Its IUPAC name is tert-butyl 1-(chloromethyl)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-1,2-dihydrobenzo[e]indole-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 1-(chloromethyl)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-1,2-dihydrobenzo[e]indole-3-carboxylate
• PubChem CID: 118129635
• Molecular Formula: C28H32ClN3O5
• Molecular Weight: 526.03 g/mol
• Exact Mass: 525.20
• IUPAC Name: tert-butyl 1-(chloromethyl)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-1,2-dihydrobenzo[e]indole-3-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(CCl)c2c1cc(NC(=O)CCCCCN1C(=O)C=CC1=O)c1ccccc21
• InChI: InChI=1S/C28H32ClN3O5/c1-28(2,3)37-27(36)32-17-18(16-29)26-20-10-7-6-9-19(20)21(15-22(26)32)30-23(33)11-5-4-8-14-31-24(34)12-13-25(31)35/h6-7,9-10,12-13,15,18H,4-5,8,11,14,16-17H2,1-3H3,(H,30,33)
• InChIKey: MMTAMSLLXZIJQV-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.03
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(chloromethyl)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-1,2-dihydrobenzo[e]indole-3-carboxylate?

The IUPAC name of tert-butyl 1-(chloromethyl)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-1,2-dihydrobenzo[e]indole-3-carboxylate (CID 118129635) is tert-butyl 1-(chloromethyl)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-1,2-dihydrobenzo[e]indole-3-carboxylate.

What is the SMILES notation for tert-butyl 1-(chloromethyl)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-1,2-dihydrobenzo[e]indole-3-carboxylate?

The canonical SMILES for tert-butyl 1-(chloromethyl)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-1,2-dihydrobenzo[e]indole-3-carboxylate is CC(C)(C)OC(=O)N1CC(CCl)c2c1cc(NC(=O)CCCCCN1C(=O)C=CC1=O)c1ccccc21.

What is the InChIKey of tert-butyl 1-(chloromethyl)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-1,2-dihydrobenzo[e]indole-3-carboxylate?

The InChIKey is MMTAMSLLXZIJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN3O5/c1-28(2,3)37-27(36)32-17-18(16-29)26-20-10-7-6-9-19(20)21(15-22(26)32)30-23(33)11-5-4-8-14-31-24(34)12-13-25(31)35/h6-7,9-10,12-13,15,18H,4-5,8,11,14,16-17H2,1-3H3,(H,30,33).

What are the key properties of tert-butyl 1-(chloromethyl)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-1,2-dihydrobenzo[e]indole-3-carboxylate?

tert-butyl 1-(chloromethyl)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-1,2-dihydrobenzo[e]indole-3-carboxylate has a molecular weight of 526.03 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-(chloromethyl)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-1,2-dihydrobenzo[e]indole-3-carboxylate is sourced from PubChem (CID 118129635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).