5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[7-[5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]pentanoylamino]heptyl]pentanamide

C43H62N6O6 — CID 122178493

IUPAC5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[7-[5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]pentanoylamino]heptyl]pentanamide
SMILESCOc1ccc2c(c1)c(CCNC(C)=O)cn2CCCCC(=O)NCCCCCCCNC(=O)CCCCn1cc(CCNC(C)=O)c2cc(OC)ccc21
InChIInChI=1S/C43H62N6O6/c1-32(50)44-24-20-34-30-48(40-18-16-36(54-3)28-38(34)40)26-12-8-14-42(52)46-22-10-6-5-7-11-23-47-43(53)15-9-13-27-49-31-35(21-25-45-33(2)51)39-29-37(55-4)17-19-41(39)49/h16-19,28-31H,5-15,20-27H2,1-4H3,(H,44,50)(H,45,51)(H,46,52)(H,47,53)
InChIKeyOQUBPAAPXMZEKH-UHFFFAOYSA-N
MW759.01 g/mol
LogP6.19
Rot. Bonds26

About 5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[7-[5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]pentanoylamino]heptyl]pentanamide

5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[7-[5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]pentanoylamino]heptyl]pentanamide (PubChem CID 122178493) has the molecular formula C43H62N6O6 and a molecular weight of 759.01 g/mol. Its IUPAC name is 5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[7-[5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]pentanoylamino]heptyl]pentanamide.

Molecular Properties

Compound Name5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[7-[5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]pentanoylamino]heptyl]pentanamide
PubChem CID122178493
Molecular FormulaC43H62N6O6
Molecular Weight759.01 g/mol
Exact Mass758.47
IUPAC Name5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[7-[5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]pentanoylamino]heptyl]pentanamide
SMILESCOc1ccc2c(c1)c(CCNC(C)=O)cn2CCCCC(=O)NCCCCCCCNC(=O)CCCCn1cc(CCNC(C)=O)c2cc(OC)ccc21
InChIInChI=1S/C43H62N6O6/c1-32(50)44-24-20-34-30-48(40-18-16-36(54-3)28-38(34)40)26-12-8-14-42(52)46-22-10-6-5-7-11-23-47-43(53)15-9-13-27-49-31-35(21-25-45-33(2)51)39-29-37(55-4)17-19-41(39)49/h16-19,28-31H,5-15,20-27H2,1-4H3,(H,44,50)(H,45,51)(H,46,52)(H,47,53)
InChIKeyOQUBPAAPXMZEKH-UHFFFAOYSA-N
XLogP6.19
TPSA144.72 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.01
LogP ≤ 56.19
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-[7-[5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]pentanoylamino]heptyl]pentanamide?
The IUPAC name of 5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[7-[5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]pentanoylamino]heptyl]pentanamide (CID 122178493) is 5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[7-[5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]pentanoylamino]heptyl]pentanamide.
What is the SMILES notation for 5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[7-[5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]pentanoylamino]heptyl]pentanamide?
The canonical SMILES for 5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[7-[5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]pentanoylamino]heptyl]pentanamide is COc1ccc2c(c1)c(CCNC(C)=O)cn2CCCCC(=O)NCCCCCCCNC(=O)CCCCn1cc(CCNC(C)=O)c2cc(OC)ccc21.
What is the InChIKey of 5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[7-[5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]pentanoylamino]heptyl]pentanamide?
The InChIKey is OQUBPAAPXMZEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H62N6O6/c1-32(50)44-24-20-34-30-48(40-18-16-36(54-3)28-38(34)40)26-12-8-14-42(52)46-22-10-6-5-7-11-23-47-43(53)15-9-13-27-49-31-35(21-25-45-33(2)51)39-29-37(55-4)17-19-41(39)49/h16-19,28-31H,5-15,20-27H2,1-4H3,(H,44,50)(H,45,51)(H,46,52)(H,47,53).
What are the key properties of 5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[7-[5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]pentanoylamino]heptyl]pentanamide?
5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[7-[5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]pentanoylamino]heptyl]pentanamide has a molecular weight of 759.01 g/mol, XLogP of 6.19, 26 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-[7-[5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]pentanoylamino]heptyl]pentanamide is sourced from PubChem (CID 122178493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).