[1-(chloromethyl)-7-[8-[2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-6-methoxy-1H-indol-5-yl]oxy]ethyl]-2-thia-8-azaspiro[4.5]decan-3-yl]-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(2,2-dioxo-2λ6-thia-8-azaspiro[4.5]decan-8-yl)ethoxy]-6-methoxy-1H-indol-2-yl]methanone

C66H70Cl2N6O10S2 — CID 123351921

About [1-(chloromethyl)-7-[8-[2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-6-methoxy-1H-indol-5-yl]oxy]ethyl]-2-thia-8-azaspiro[4.5]decan-3-yl]-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(2,2-dioxo-2λ6-thia-8-azaspiro[4.5]decan-8-yl)ethoxy]-6-methoxy-1H-indol-2-yl]methanone

[1-(chloromethyl)-7-[8-[2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-6-methoxy-1H-indol-5-yl]oxy]ethyl]-2-thia-8-azaspiro[4.5]decan-3-yl]-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(2,2-dioxo-2λ6-thia-8-azaspiro[4.5]decan-8-yl)ethoxy]-6-methoxy-1H-indol-2-yl]methanone (PubChem CID 123351921) has the molecular formula C66H70Cl2N6O10S2 and a molecular weight of 1242.36 g/mol. Its IUPAC name is [1-(chloromethyl)-7-[8-[2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-6-methoxy-1H-indol-5-yl]oxy]ethyl]-2-thia-8-azaspiro[4.5]decan-3-yl]-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(2,2-dioxo-2λ6-thia-8-azaspiro[4.5]decan-8-yl)ethoxy]-6-methoxy-1H-indol-2-yl]methanone.

Molecular Properties

• Compound Name: [1-(chloromethyl)-7-[8-[2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-6-methoxy-1H-indol-5-yl]oxy]ethyl]-2-thia-8-azaspiro[4.5]decan-3-yl]-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(2,2-dioxo-2λ6-thia-8-azaspiro[4.5]decan-8-yl)ethoxy]-6-methoxy-1H-indol-2-yl]methanone
• PubChem CID: 123351921
• Molecular Formula: C66H70Cl2N6O10S2
• Molecular Weight: 1242.36 g/mol
• Exact Mass: 1240.40
• IUPAC Name: [1-(chloromethyl)-7-[8-[2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-6-methoxy-1H-indol-5-yl]oxy]ethyl]-2-thia-8-azaspiro[4.5]decan-3-yl]-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(2,2-dioxo-2λ6-thia-8-azaspiro[4.5]decan-8-yl)ethoxy]-6-methoxy-1H-indol-2-yl]methanone
• SMILES: COc1cc2[nH]c(C(=O)N3CC(CCl)c4c3cc(O)c3ccccc43)cc2cc1OCCN1CCC2(CC1)CSC(c1ccc3c4c(cc(O)c3c1)N(C(=O)c1cc3cc(OCCN5CCC6(CC5)CCS(=O)(=O)C6)c(OC)cc3[nH]1)CC4CCl)C2
• InChI: InChI=1S/C66H70Cl2N6O10S2/c1-81-56-29-49-41(26-58(56)83-20-18-71-14-9-65(10-15-71)13-22-86(79,80)38-65)25-51(70-49)64(78)74-36-43(34-68)62-46-8-7-39(23-47(46)55(76)31-53(62)74)60-32-66(37-85-60)11-16-72(17-12-66)19-21-84-59-27-40-24-50(69-48(40)28-57(59)82-2)63(77)73-35-42(33-67)61-45-6-4-3-5-44(45)54(75)30-52(61)73/h3-8,23-31,42-43,60,69-70,75-76H,9-22,32-38H2,1-2H3
• InChIKey: NIDBPEXWYCMOJL-UHFFFAOYSA-N
• XLogP: 11.97
• TPSA: 190.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1242.36
LogP ≤ 5	11.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-(chloromethyl)-7-[8-[2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-6-methoxy-1H-indol-5-yl]oxy]ethyl]-2-thia-8-azaspiro[4.5]decan-3-yl]-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(2,2-dioxo-2λ6-thia-8-azaspiro[4.5]decan-8-yl)ethoxy]-6-methoxy-1H-indol-2-yl]methanone?

The IUPAC name of [1-(chloromethyl)-7-[8-[2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-6-methoxy-1H-indol-5-yl]oxy]ethyl]-2-thia-8-azaspiro[4.5]decan-3-yl]-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(2,2-dioxo-2λ6-thia-8-azaspiro[4.5]decan-8-yl)ethoxy]-6-methoxy-1H-indol-2-yl]methanone (CID 123351921) is [1-(chloromethyl)-7-[8-[2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-6-methoxy-1H-indol-5-yl]oxy]ethyl]-2-thia-8-azaspiro[4.5]decan-3-yl]-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(2,2-dioxo-2λ6-thia-8-azaspiro[4.5]decan-8-yl)ethoxy]-6-methoxy-1H-indol-2-yl]methanone.

What is the SMILES notation for [1-(chloromethyl)-7-[8-[2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-6-methoxy-1H-indol-5-yl]oxy]ethyl]-2-thia-8-azaspiro[4.5]decan-3-yl]-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(2,2-dioxo-2λ6-thia-8-azaspiro[4.5]decan-8-yl)ethoxy]-6-methoxy-1H-indol-2-yl]methanone?

The canonical SMILES for [1-(chloromethyl)-7-[8-[2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-6-methoxy-1H-indol-5-yl]oxy]ethyl]-2-thia-8-azaspiro[4.5]decan-3-yl]-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(2,2-dioxo-2λ6-thia-8-azaspiro[4.5]decan-8-yl)ethoxy]-6-methoxy-1H-indol-2-yl]methanone is COc1cc2[nH]c(C(=O)N3CC(CCl)c4c3cc(O)c3ccccc43)cc2cc1OCCN1CCC2(CC1)CSC(c1ccc3c4c(cc(O)c3c1)N(C(=O)c1cc3cc(OCCN5CCC6(CC5)CCS(=O)(=O)C6)c(OC)cc3[nH]1)CC4CCl)C2.

What is the InChIKey of [1-(chloromethyl)-7-[8-[2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-6-methoxy-1H-indol-5-yl]oxy]ethyl]-2-thia-8-azaspiro[4.5]decan-3-yl]-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(2,2-dioxo-2λ6-thia-8-azaspiro[4.5]decan-8-yl)ethoxy]-6-methoxy-1H-indol-2-yl]methanone?

The InChIKey is NIDBPEXWYCMOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H70Cl2N6O10S2/c1-81-56-29-49-41(26-58(56)83-20-18-71-14-9-65(10-15-71)13-22-86(79,80)38-65)25-51(70-49)64(78)74-36-43(34-68)62-46-8-7-39(23-47(46)55(76)31-53(62)74)60-32-66(37-85-60)11-16-72(17-12-66)19-21-84-59-27-40-24-50(69-48(40)28-57(59)82-2)63(77)73-35-42(33-67)61-45-6-4-3-5-44(45)54(75)30-52(61)73/h3-8,23-31,42-43,60,69-70,75-76H,9-22,32-38H2,1-2H3.

What are the key properties of [1-(chloromethyl)-7-[8-[2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-6-methoxy-1H-indol-5-yl]oxy]ethyl]-2-thia-8-azaspiro[4.5]decan-3-yl]-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(2,2-dioxo-2λ6-thia-8-azaspiro[4.5]decan-8-yl)ethoxy]-6-methoxy-1H-indol-2-yl]methanone?

[1-(chloromethyl)-7-[8-[2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-6-methoxy-1H-indol-5-yl]oxy]ethyl]-2-thia-8-azaspiro[4.5]decan-3-yl]-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(2,2-dioxo-2λ6-thia-8-azaspiro[4.5]decan-8-yl)ethoxy]-6-methoxy-1H-indol-2-yl]methanone has a molecular weight of 1242.36 g/mol, XLogP of 11.97, 15 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(chloromethyl)-7-[8-[2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-6-methoxy-1H-indol-5-yl]oxy]ethyl]-2-thia-8-azaspiro[4.5]decan-3-yl]-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(2,2-dioxo-2λ6-thia-8-azaspiro[4.5]decan-8-yl)ethoxy]-6-methoxy-1H-indol-2-yl]methanone is sourced from PubChem (CID 123351921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).