8-[3-(2-acetamidoethyl)-5-methoxy-1H-indole-2-carbonyl]oxyoctyl 3-(2-acetamidoethyl)-5-methoxy-1H-indole-2-carboxylate

C36H46N4O8 — CID 16750566

IUPAC8-[3-(2-acetamidoethyl)-5-methoxy-1H-indole-2-carbonyl]oxyoctyl 3-(2-acetamidoethyl)-5-methoxy-1H-indole-2-carboxylate
SMILESCOc1ccc2[nH]c(C(=O)OCCCCCCCCOC(=O)c3[nH]c4ccc(OC)cc4c3CCNC(C)=O)c(CCNC(C)=O)c2c1
InChIInChI=1S/C36H46N4O8/c1-23(41)37-17-15-27-29-21-25(45-3)11-13-31(29)39-33(27)35(43)47-19-9-7-5-6-8-10-20-48-36(44)34-28(16-18-38-24(2)42)30-22-26(46-4)12-14-32(30)40-34/h11-14,21-22,39-40H,5-10,15-20H2,1-4H3,(H,37,41)(H,38,42)
InChIKeyYOWUFRPYSNTMAB-UHFFFAOYSA-N
MW662.78 g/mol
LogP5.38
Rot. Bonds19

About 8-[3-(2-acetamidoethyl)-5-methoxy-1H-indole-2-carbonyl]oxyoctyl 3-(2-acetamidoethyl)-5-methoxy-1H-indole-2-carboxylate

8-[3-(2-acetamidoethyl)-5-methoxy-1H-indole-2-carbonyl]oxyoctyl 3-(2-acetamidoethyl)-5-methoxy-1H-indole-2-carboxylate (PubChem CID 16750566) has the molecular formula C36H46N4O8 and a molecular weight of 662.78 g/mol. Its IUPAC name is 8-[3-(2-acetamidoethyl)-5-methoxy-1H-indole-2-carbonyl]oxyoctyl 3-(2-acetamidoethyl)-5-methoxy-1H-indole-2-carboxylate.

Molecular Properties

Compound Name8-[3-(2-acetamidoethyl)-5-methoxy-1H-indole-2-carbonyl]oxyoctyl 3-(2-acetamidoethyl)-5-methoxy-1H-indole-2-carboxylate
PubChem CID16750566
Molecular FormulaC36H46N4O8
Molecular Weight662.78 g/mol
Exact Mass662.33
IUPAC Name8-[3-(2-acetamidoethyl)-5-methoxy-1H-indole-2-carbonyl]oxyoctyl 3-(2-acetamidoethyl)-5-methoxy-1H-indole-2-carboxylate
SMILESCOc1ccc2[nH]c(C(=O)OCCCCCCCCOC(=O)c3[nH]c4ccc(OC)cc4c3CCNC(C)=O)c(CCNC(C)=O)c2c1
InChIInChI=1S/C36H46N4O8/c1-23(41)37-17-15-27-29-21-25(45-3)11-13-31(29)39-33(27)35(43)47-19-9-7-5-6-8-10-20-48-36(44)34-28(16-18-38-24(2)42)30-22-26(46-4)12-14-32(30)40-34/h11-14,21-22,39-40H,5-10,15-20H2,1-4H3,(H,37,41)(H,38,42)
InChIKeyYOWUFRPYSNTMAB-UHFFFAOYSA-N
XLogP5.38
TPSA160.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.78
LogP ≤ 55.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[3-(2-acetamidoethyl)-5-methoxy-1H-indole-2-carbonyl]oxyoctyl 3-(2-acetamidoethyl)-5-methoxy-1H-indole-2-carboxylate?
The IUPAC name of 8-[3-(2-acetamidoethyl)-5-methoxy-1H-indole-2-carbonyl]oxyoctyl 3-(2-acetamidoethyl)-5-methoxy-1H-indole-2-carboxylate (CID 16750566) is 8-[3-(2-acetamidoethyl)-5-methoxy-1H-indole-2-carbonyl]oxyoctyl 3-(2-acetamidoethyl)-5-methoxy-1H-indole-2-carboxylate.
What is the SMILES notation for 8-[3-(2-acetamidoethyl)-5-methoxy-1H-indole-2-carbonyl]oxyoctyl 3-(2-acetamidoethyl)-5-methoxy-1H-indole-2-carboxylate?
The canonical SMILES for 8-[3-(2-acetamidoethyl)-5-methoxy-1H-indole-2-carbonyl]oxyoctyl 3-(2-acetamidoethyl)-5-methoxy-1H-indole-2-carboxylate is COc1ccc2[nH]c(C(=O)OCCCCCCCCOC(=O)c3[nH]c4ccc(OC)cc4c3CCNC(C)=O)c(CCNC(C)=O)c2c1.
What is the InChIKey of 8-[3-(2-acetamidoethyl)-5-methoxy-1H-indole-2-carbonyl]oxyoctyl 3-(2-acetamidoethyl)-5-methoxy-1H-indole-2-carboxylate?
The InChIKey is YOWUFRPYSNTMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N4O8/c1-23(41)37-17-15-27-29-21-25(45-3)11-13-31(29)39-33(27)35(43)47-19-9-7-5-6-8-10-20-48-36(44)34-28(16-18-38-24(2)42)30-22-26(46-4)12-14-32(30)40-34/h11-14,21-22,39-40H,5-10,15-20H2,1-4H3,(H,37,41)(H,38,42).
What are the key properties of 8-[3-(2-acetamidoethyl)-5-methoxy-1H-indole-2-carbonyl]oxyoctyl 3-(2-acetamidoethyl)-5-methoxy-1H-indole-2-carboxylate?
8-[3-(2-acetamidoethyl)-5-methoxy-1H-indole-2-carbonyl]oxyoctyl 3-(2-acetamidoethyl)-5-methoxy-1H-indole-2-carboxylate has a molecular weight of 662.78 g/mol, XLogP of 5.38, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(2-acetamidoethyl)-5-methoxy-1H-indole-2-carbonyl]oxyoctyl 3-(2-acetamidoethyl)-5-methoxy-1H-indole-2-carboxylate is sourced from PubChem (CID 16750566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).