5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[11-[5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]pentanoylamino]undecyl]pentanamide

C47H70N6O6 — CID 122178497

IUPAC5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[11-[5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]pentanoylamino]undecyl]pentanamide
SMILESCOc1ccc2c(c1)c(CCNC(C)=O)cn2CCCCC(=O)NCCCCCCCCCCCNC(=O)CCCCn1cc(CCNC(C)=O)c2cc(OC)ccc21
InChIInChI=1S/C47H70N6O6/c1-36(54)48-28-24-38-34-52(44-22-20-40(58-3)32-42(38)44)30-16-12-18-46(56)50-26-14-10-8-6-5-7-9-11-15-27-51-47(57)19-13-17-31-53-35-39(25-29-49-37(2)55)43-33-41(59-4)21-23-45(43)53/h20-23,32-35H,5-19,24-31H2,1-4H3,(H,48,54)(H,49,55)(H,50,56)(H,51,57)
InChIKeyBMLYTZOPHGPBMW-UHFFFAOYSA-N
MW815.11 g/mol
LogP7.75
Rot. Bonds30

About 5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[11-[5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]pentanoylamino]undecyl]pentanamide

5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[11-[5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]pentanoylamino]undecyl]pentanamide (PubChem CID 122178497) has the molecular formula C47H70N6O6 and a molecular weight of 815.11 g/mol. Its IUPAC name is 5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[11-[5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]pentanoylamino]undecyl]pentanamide.

Molecular Properties

Compound Name5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[11-[5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]pentanoylamino]undecyl]pentanamide
PubChem CID122178497
Molecular FormulaC47H70N6O6
Molecular Weight815.11 g/mol
Exact Mass814.54
IUPAC Name5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[11-[5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]pentanoylamino]undecyl]pentanamide
SMILESCOc1ccc2c(c1)c(CCNC(C)=O)cn2CCCCC(=O)NCCCCCCCCCCCNC(=O)CCCCn1cc(CCNC(C)=O)c2cc(OC)ccc21
InChIInChI=1S/C47H70N6O6/c1-36(54)48-28-24-38-34-52(44-22-20-40(58-3)32-42(38)44)30-16-12-18-46(56)50-26-14-10-8-6-5-7-9-11-15-27-51-47(57)19-13-17-31-53-35-39(25-29-49-37(2)55)43-33-41(59-4)21-23-45(43)53/h20-23,32-35H,5-19,24-31H2,1-4H3,(H,48,54)(H,49,55)(H,50,56)(H,51,57)
InChIKeyBMLYTZOPHGPBMW-UHFFFAOYSA-N
XLogP7.75
TPSA144.72 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds30
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.11
LogP ≤ 57.75
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 5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[11-[5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]pentanoylamino]undecyl]pentanamide?
The IUPAC name of 5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[11-[5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]pentanoylamino]undecyl]pentanamide (CID 122178497) is 5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[11-[5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]pentanoylamino]undecyl]pentanamide.
What is the SMILES notation for 5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[11-[5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]pentanoylamino]undecyl]pentanamide?
The canonical SMILES for 5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[11-[5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]pentanoylamino]undecyl]pentanamide is COc1ccc2c(c1)c(CCNC(C)=O)cn2CCCCC(=O)NCCCCCCCCCCCNC(=O)CCCCn1cc(CCNC(C)=O)c2cc(OC)ccc21.
What is the InChIKey of 5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[11-[5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]pentanoylamino]undecyl]pentanamide?
The InChIKey is BMLYTZOPHGPBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H70N6O6/c1-36(54)48-28-24-38-34-52(44-22-20-40(58-3)32-42(38)44)30-16-12-18-46(56)50-26-14-10-8-6-5-7-9-11-15-27-51-47(57)19-13-17-31-53-35-39(25-29-49-37(2)55)43-33-41(59-4)21-23-45(43)53/h20-23,32-35H,5-19,24-31H2,1-4H3,(H,48,54)(H,49,55)(H,50,56)(H,51,57).
What are the key properties of 5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[11-[5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]pentanoylamino]undecyl]pentanamide?
5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[11-[5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]pentanoylamino]undecyl]pentanamide has a molecular weight of 815.11 g/mol, XLogP of 7.75, 30 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[11-[5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]pentanoylamino]undecyl]pentanamide is sourced from PubChem (CID 122178497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).