2-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[12-[[2-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]acetyl]amino]dodecyl]acetamide

C42H60N6O6 — CID 122178491

IUPAC2-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[12-[[2-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]acetyl]amino]dodecyl]acetamide
SMILESCOc1ccc2c(c1)c(CCNC(C)=O)cn2CC(=O)NCCCCCCCCCCCCNC(=O)Cn1cc(CCNC(C)=O)c2cc(OC)ccc21
InChIInChI=1S/C42H60N6O6/c1-31(49)43-23-19-33-27-47(39-17-15-35(53-3)25-37(33)39)29-41(51)45-21-13-11-9-7-5-6-8-10-12-14-22-46-42(52)30-48-28-34(20-24-44-32(2)50)38-26-36(54-4)16-18-40(38)48/h15-18,25-28H,5-14,19-24,29-30H2,1-4H3,(H,43,49)(H,44,50)(H,45,51)(H,46,52)
InChIKeyAJSSVUUBVJENJJ-UHFFFAOYSA-N
MW744.98 g/mol
LogP5.80
Rot. Bonds25

About 2-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[12-[[2-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]acetyl]amino]dodecyl]acetamide

2-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[12-[[2-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]acetyl]amino]dodecyl]acetamide (PubChem CID 122178491) has the molecular formula C42H60N6O6 and a molecular weight of 744.98 g/mol. Its IUPAC name is 2-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[12-[[2-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]acetyl]amino]dodecyl]acetamide.

Molecular Properties

Compound Name2-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[12-[[2-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]acetyl]amino]dodecyl]acetamide
PubChem CID122178491
Molecular FormulaC42H60N6O6
Molecular Weight744.98 g/mol
Exact Mass744.46
IUPAC Name2-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[12-[[2-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]acetyl]amino]dodecyl]acetamide
SMILESCOc1ccc2c(c1)c(CCNC(C)=O)cn2CC(=O)NCCCCCCCCCCCCNC(=O)Cn1cc(CCNC(C)=O)c2cc(OC)ccc21
InChIInChI=1S/C42H60N6O6/c1-31(49)43-23-19-33-27-47(39-17-15-35(53-3)25-37(33)39)29-41(51)45-21-13-11-9-7-5-6-8-10-12-14-22-46-42(52)30-48-28-34(20-24-44-32(2)50)38-26-36(54-4)16-18-40(38)48/h15-18,25-28H,5-14,19-24,29-30H2,1-4H3,(H,43,49)(H,44,50)(H,45,51)(H,46,52)
InChIKeyAJSSVUUBVJENJJ-UHFFFAOYSA-N
XLogP5.80
TPSA144.72 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.98
LogP ≤ 55.80
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-[12-[[2-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]acetyl]amino]dodecyl]acetamide?
The IUPAC name of 2-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[12-[[2-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]acetyl]amino]dodecyl]acetamide (CID 122178491) is 2-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[12-[[2-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]acetyl]amino]dodecyl]acetamide.
What is the SMILES notation for 2-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[12-[[2-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]acetyl]amino]dodecyl]acetamide?
The canonical SMILES for 2-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[12-[[2-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]acetyl]amino]dodecyl]acetamide is COc1ccc2c(c1)c(CCNC(C)=O)cn2CC(=O)NCCCCCCCCCCCCNC(=O)Cn1cc(CCNC(C)=O)c2cc(OC)ccc21.
What is the InChIKey of 2-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[12-[[2-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]acetyl]amino]dodecyl]acetamide?
The InChIKey is AJSSVUUBVJENJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H60N6O6/c1-31(49)43-23-19-33-27-47(39-17-15-35(53-3)25-37(33)39)29-41(51)45-21-13-11-9-7-5-6-8-10-12-14-22-46-42(52)30-48-28-34(20-24-44-32(2)50)38-26-36(54-4)16-18-40(38)48/h15-18,25-28H,5-14,19-24,29-30H2,1-4H3,(H,43,49)(H,44,50)(H,45,51)(H,46,52).
What are the key properties of 2-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[12-[[2-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]acetyl]amino]dodecyl]acetamide?
2-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[12-[[2-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]acetyl]amino]dodecyl]acetamide has a molecular weight of 744.98 g/mol, XLogP of 5.80, 25 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-[12-[[2-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]acetyl]amino]dodecyl]acetamide is sourced from PubChem (CID 122178491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).