tert-butyl N-[2-[2-[2-[[2-[[1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-2-[4-(methylamino)phenyl]acetyl]amino]ethoxy]ethoxy]ethyl]carbamate

C47H59ClN6O9 — CID 123483906

About tert-butyl N-[2-[2-[2-[[2-[[1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-2-[4-(methylamino)phenyl]acetyl]amino]ethoxy]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[2-[[2-[[1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-2-[4-(methylamino)phenyl]acetyl]amino]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 123483906) has the molecular formula C47H59ClN6O9 and a molecular weight of 887.47 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-[[2-[[1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-2-[4-(methylamino)phenyl]acetyl]amino]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[2-[[2-[[1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-2-[4-(methylamino)phenyl]acetyl]amino]ethoxy]ethoxy]ethyl]carbamate
• PubChem CID: 123483906
• Molecular Formula: C47H59ClN6O9
• Molecular Weight: 887.47 g/mol
• Exact Mass: 886.40
• IUPAC Name: tert-butyl N-[2-[2-[2-[[2-[[1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-2-[4-(methylamino)phenyl]acetyl]amino]ethoxy]ethoxy]ethyl]carbamate
• SMILES: CNc1ccc(C(Oc2cc3c(c4ccccc24)C(CCl)CN3C(=O)c2cc3cc(OCCN(C)C)c(OC)cc3[nH]2)C(=O)NCCOCCOCCNC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C47H59ClN6O9/c1-47(2,3)63-46(57)51-17-20-60-23-22-59-19-16-50-44(55)43(30-12-14-33(49-4)15-13-30)62-39-27-38-42(35-11-9-8-10-34(35)39)32(28-48)29-54(38)45(56)37-24-31-25-41(61-21-18-53(5)6)40(58-7)26-36(31)52-37/h8-15,24-27,32,43,49,52H,16-23,28-29H2,1-7H3,(H,50,55)(H,51,57)
• InChIKey: JJGHLZJHFPLCQY-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 164.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	887.47
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[2-[[2-[[1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-2-[4-(methylamino)phenyl]acetyl]amino]ethoxy]ethoxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-[2-[[2-[[1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-2-[4-(methylamino)phenyl]acetyl]amino]ethoxy]ethoxy]ethyl]carbamate (CID 123483906) is tert-butyl N-[2-[2-[2-[[2-[[1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-2-[4-(methylamino)phenyl]acetyl]amino]ethoxy]ethoxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-[2-[[2-[[1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-2-[4-(methylamino)phenyl]acetyl]amino]ethoxy]ethoxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-[2-[[2-[[1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-2-[4-(methylamino)phenyl]acetyl]amino]ethoxy]ethoxy]ethyl]carbamate is CNc1ccc(C(Oc2cc3c(c4ccccc24)C(CCl)CN3C(=O)c2cc3cc(OCCN(C)C)c(OC)cc3[nH]2)C(=O)NCCOCCOCCNC(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl N-[2-[2-[2-[[2-[[1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-2-[4-(methylamino)phenyl]acetyl]amino]ethoxy]ethoxy]ethyl]carbamate?

The InChIKey is JJGHLZJHFPLCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H59ClN6O9/c1-47(2,3)63-46(57)51-17-20-60-23-22-59-19-16-50-44(55)43(30-12-14-33(49-4)15-13-30)62-39-27-38-42(35-11-9-8-10-34(35)39)32(28-48)29-54(38)45(56)37-24-31-25-41(61-21-18-53(5)6)40(58-7)26-36(31)52-37/h8-15,24-27,32,43,49,52H,16-23,28-29H2,1-7H3,(H,50,55)(H,51,57).

What are the key properties of tert-butyl N-[2-[2-[2-[[2-[[1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-2-[4-(methylamino)phenyl]acetyl]amino]ethoxy]ethoxy]ethyl]carbamate?

tert-butyl N-[2-[2-[2-[[2-[[1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-2-[4-(methylamino)phenyl]acetyl]amino]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 887.47 g/mol, XLogP of 7.09, 21 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[2-[[2-[[1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-2-[4-(methylamino)phenyl]acetyl]amino]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 123483906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).