5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[8-[5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]pentanoylamino]octyl]pentanamide

C44H64N6O6 — CID 122178494

IUPAC5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[8-[5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]pentanoylamino]octyl]pentanamide
SMILESCOc1ccc2c(c1)c(CCNC(C)=O)cn2CCCCC(=O)NCCCCCCCCNC(=O)CCCCn1cc(CCNC(C)=O)c2cc(OC)ccc21
InChIInChI=1S/C44H64N6O6/c1-33(51)45-25-21-35-31-49(41-19-17-37(55-3)29-39(35)41)27-13-9-15-43(53)47-23-11-7-5-6-8-12-24-48-44(54)16-10-14-28-50-32-36(22-26-46-34(2)52)40-30-38(56-4)18-20-42(40)50/h17-20,29-32H,5-16,21-28H2,1-4H3,(H,45,51)(H,46,52)(H,47,53)(H,48,54)
InChIKeyKFGWGIQSXBLWNT-UHFFFAOYSA-N
MW773.03 g/mol
LogP6.58
Rot. Bonds27

About 5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[8-[5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]pentanoylamino]octyl]pentanamide

5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[8-[5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]pentanoylamino]octyl]pentanamide (PubChem CID 122178494) has the molecular formula C44H64N6O6 and a molecular weight of 773.03 g/mol. Its IUPAC name is 5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[8-[5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]pentanoylamino]octyl]pentanamide.

Molecular Properties

Compound Name5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[8-[5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]pentanoylamino]octyl]pentanamide
PubChem CID122178494
Molecular FormulaC44H64N6O6
Molecular Weight773.03 g/mol
Exact Mass772.49
IUPAC Name5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[8-[5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]pentanoylamino]octyl]pentanamide
SMILESCOc1ccc2c(c1)c(CCNC(C)=O)cn2CCCCC(=O)NCCCCCCCCNC(=O)CCCCn1cc(CCNC(C)=O)c2cc(OC)ccc21
InChIInChI=1S/C44H64N6O6/c1-33(51)45-25-21-35-31-49(41-19-17-37(55-3)29-39(35)41)27-13-9-15-43(53)47-23-11-7-5-6-8-12-24-48-44(54)16-10-14-28-50-32-36(22-26-46-34(2)52)40-30-38(56-4)18-20-42(40)50/h17-20,29-32H,5-16,21-28H2,1-4H3,(H,45,51)(H,46,52)(H,47,53)(H,48,54)
InChIKeyKFGWGIQSXBLWNT-UHFFFAOYSA-N
XLogP6.58
TPSA144.72 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds27
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.03
LogP ≤ 56.58
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-[8-[5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]pentanoylamino]octyl]pentanamide?
The IUPAC name of 5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[8-[5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]pentanoylamino]octyl]pentanamide (CID 122178494) is 5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[8-[5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]pentanoylamino]octyl]pentanamide.
What is the SMILES notation for 5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[8-[5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]pentanoylamino]octyl]pentanamide?
The canonical SMILES for 5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[8-[5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]pentanoylamino]octyl]pentanamide is COc1ccc2c(c1)c(CCNC(C)=O)cn2CCCCC(=O)NCCCCCCCCNC(=O)CCCCn1cc(CCNC(C)=O)c2cc(OC)ccc21.
What is the InChIKey of 5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[8-[5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]pentanoylamino]octyl]pentanamide?
The InChIKey is KFGWGIQSXBLWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H64N6O6/c1-33(51)45-25-21-35-31-49(41-19-17-37(55-3)29-39(35)41)27-13-9-15-43(53)47-23-11-7-5-6-8-12-24-48-44(54)16-10-14-28-50-32-36(22-26-46-34(2)52)40-30-38(56-4)18-20-42(40)50/h17-20,29-32H,5-16,21-28H2,1-4H3,(H,45,51)(H,46,52)(H,47,53)(H,48,54).
What are the key properties of 5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[8-[5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]pentanoylamino]octyl]pentanamide?
5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[8-[5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]pentanoylamino]octyl]pentanamide has a molecular weight of 773.03 g/mol, XLogP of 6.58, 27 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-[8-[5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]pentanoylamino]octyl]pentanamide is sourced from PubChem (CID 122178494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).