2-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[11-[[2-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]acetyl]amino]undecyl]acetamide

C41H58N6O6 — CID 122178490

IUPAC2-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[11-[[2-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]acetyl]amino]undecyl]acetamide
SMILESCOc1ccc2c(c1)c(CCNC(C)=O)cn2CC(=O)NCCCCCCCCCCCNC(=O)Cn1cc(CCNC(C)=O)c2cc(OC)ccc21
InChIInChI=1S/C41H58N6O6/c1-30(48)42-22-18-32-26-46(38-16-14-34(52-3)24-36(32)38)28-40(50)44-20-12-10-8-6-5-7-9-11-13-21-45-41(51)29-47-27-33(19-23-43-31(2)49)37-25-35(53-4)15-17-39(37)47/h14-17,24-27H,5-13,18-23,28-29H2,1-4H3,(H,42,48)(H,43,49)(H,44,50)(H,45,51)
InChIKeyVYISNZFBZCZRJB-UHFFFAOYSA-N
MW730.95 g/mol
LogP5.41
Rot. Bonds24

About 2-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[11-[[2-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]acetyl]amino]undecyl]acetamide

2-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[11-[[2-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]acetyl]amino]undecyl]acetamide (PubChem CID 122178490) has the molecular formula C41H58N6O6 and a molecular weight of 730.95 g/mol. Its IUPAC name is 2-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[11-[[2-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]acetyl]amino]undecyl]acetamide.

Molecular Properties

Compound Name2-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[11-[[2-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]acetyl]amino]undecyl]acetamide
PubChem CID122178490
Molecular FormulaC41H58N6O6
Molecular Weight730.95 g/mol
Exact Mass730.44
IUPAC Name2-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[11-[[2-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]acetyl]amino]undecyl]acetamide
SMILESCOc1ccc2c(c1)c(CCNC(C)=O)cn2CC(=O)NCCCCCCCCCCCNC(=O)Cn1cc(CCNC(C)=O)c2cc(OC)ccc21
InChIInChI=1S/C41H58N6O6/c1-30(48)42-22-18-32-26-46(38-16-14-34(52-3)24-36(32)38)28-40(50)44-20-12-10-8-6-5-7-9-11-13-21-45-41(51)29-47-27-33(19-23-43-31(2)49)37-25-35(53-4)15-17-39(37)47/h14-17,24-27H,5-13,18-23,28-29H2,1-4H3,(H,42,48)(H,43,49)(H,44,50)(H,45,51)
InChIKeyVYISNZFBZCZRJB-UHFFFAOYSA-N
XLogP5.41
TPSA144.72 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.95
LogP ≤ 55.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[11-[[2-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]acetyl]amino]undecyl]acetamide?
The IUPAC name of 2-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[11-[[2-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]acetyl]amino]undecyl]acetamide (CID 122178490) is 2-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[11-[[2-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]acetyl]amino]undecyl]acetamide.
What is the SMILES notation for 2-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[11-[[2-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]acetyl]amino]undecyl]acetamide?
The canonical SMILES for 2-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[11-[[2-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]acetyl]amino]undecyl]acetamide is COc1ccc2c(c1)c(CCNC(C)=O)cn2CC(=O)NCCCCCCCCCCCNC(=O)Cn1cc(CCNC(C)=O)c2cc(OC)ccc21.
What is the InChIKey of 2-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[11-[[2-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]acetyl]amino]undecyl]acetamide?
The InChIKey is VYISNZFBZCZRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H58N6O6/c1-30(48)42-22-18-32-26-46(38-16-14-34(52-3)24-36(32)38)28-40(50)44-20-12-10-8-6-5-7-9-11-13-21-45-41(51)29-47-27-33(19-23-43-31(2)49)37-25-35(53-4)15-17-39(37)47/h14-17,24-27H,5-13,18-23,28-29H2,1-4H3,(H,42,48)(H,43,49)(H,44,50)(H,45,51).
What are the key properties of 2-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[11-[[2-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]acetyl]amino]undecyl]acetamide?
2-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[11-[[2-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]acetyl]amino]undecyl]acetamide has a molecular weight of 730.95 g/mol, XLogP of 5.41, 24 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[11-[[2-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]acetyl]amino]undecyl]acetamide is sourced from PubChem (CID 122178490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).