5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[9-[5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]pentanoylamino]nonyl]pentanamide

C45H66N6O6 — CID 122178495

IUPAC5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[9-[5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]pentanoylamino]nonyl]pentanamide
SMILESCOc1ccc2c(c1)c(CCNC(C)=O)cn2CCCCC(=O)NCCCCCCCCCNC(=O)CCCCn1cc(CCNC(C)=O)c2cc(OC)ccc21
InChIInChI=1S/C45H66N6O6/c1-34(52)46-26-22-36-32-50(42-20-18-38(56-3)30-40(36)42)28-14-10-16-44(54)48-24-12-8-6-5-7-9-13-25-49-45(55)17-11-15-29-51-33-37(23-27-47-35(2)53)41-31-39(57-4)19-21-43(41)51/h18-21,30-33H,5-17,22-29H2,1-4H3,(H,46,52)(H,47,53)(H,48,54)(H,49,55)
InChIKeyAQJRNARSFGQEMM-UHFFFAOYSA-N
MW787.06 g/mol
LogP6.97
Rot. Bonds28

About 5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[9-[5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]pentanoylamino]nonyl]pentanamide

5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[9-[5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]pentanoylamino]nonyl]pentanamide (PubChem CID 122178495) has the molecular formula C45H66N6O6 and a molecular weight of 787.06 g/mol. Its IUPAC name is 5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[9-[5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]pentanoylamino]nonyl]pentanamide.

Molecular Properties

Compound Name5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[9-[5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]pentanoylamino]nonyl]pentanamide
PubChem CID122178495
Molecular FormulaC45H66N6O6
Molecular Weight787.06 g/mol
Exact Mass786.50
IUPAC Name5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[9-[5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]pentanoylamino]nonyl]pentanamide
SMILESCOc1ccc2c(c1)c(CCNC(C)=O)cn2CCCCC(=O)NCCCCCCCCCNC(=O)CCCCn1cc(CCNC(C)=O)c2cc(OC)ccc21
InChIInChI=1S/C45H66N6O6/c1-34(52)46-26-22-36-32-50(42-20-18-38(56-3)30-40(36)42)28-14-10-16-44(54)48-24-12-8-6-5-7-9-13-25-49-45(55)17-11-15-29-51-33-37(23-27-47-35(2)53)41-31-39(57-4)19-21-43(41)51/h18-21,30-33H,5-17,22-29H2,1-4H3,(H,46,52)(H,47,53)(H,48,54)(H,49,55)
InChIKeyAQJRNARSFGQEMM-UHFFFAOYSA-N
XLogP6.97
TPSA144.72 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.06
LogP ≤ 56.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[9-[5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]pentanoylamino]nonyl]pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[9-[5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]pentanoylamino]nonyl]pentanamide?
The IUPAC name of 5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[9-[5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]pentanoylamino]nonyl]pentanamide (CID 122178495) is 5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[9-[5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]pentanoylamino]nonyl]pentanamide.
What is the SMILES notation for 5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[9-[5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]pentanoylamino]nonyl]pentanamide?
The canonical SMILES for 5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[9-[5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]pentanoylamino]nonyl]pentanamide is COc1ccc2c(c1)c(CCNC(C)=O)cn2CCCCC(=O)NCCCCCCCCCNC(=O)CCCCn1cc(CCNC(C)=O)c2cc(OC)ccc21.
What is the InChIKey of 5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[9-[5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]pentanoylamino]nonyl]pentanamide?
The InChIKey is AQJRNARSFGQEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H66N6O6/c1-34(52)46-26-22-36-32-50(42-20-18-38(56-3)30-40(36)42)28-14-10-16-44(54)48-24-12-8-6-5-7-9-13-25-49-45(55)17-11-15-29-51-33-37(23-27-47-35(2)53)41-31-39(57-4)19-21-43(41)51/h18-21,30-33H,5-17,22-29H2,1-4H3,(H,46,52)(H,47,53)(H,48,54)(H,49,55).
What are the key properties of 5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[9-[5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]pentanoylamino]nonyl]pentanamide?
5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[9-[5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]pentanoylamino]nonyl]pentanamide has a molecular weight of 787.06 g/mol, XLogP of 6.97, 28 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-[9-[5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]pentanoylamino]nonyl]pentanamide is sourced from PubChem (CID 122178495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).