2-[1-[[2-[3-[2-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]propoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide

C41H44N4O6 — CID 24860462

IUPAC2-[1-[[2-[3-[2-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]propoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide
SMILESCOc1ccc2c(c1)c(CC(N)=O)c(C)n2Cc1ccccc1OCCCOc1ccccc1Cn1c(C)c(CC(N)=O)c2cc(OC)ccc21
InChIInChI=1S/C41H44N4O6/c1-26-32(22-40(42)46)34-20-30(48-3)14-16-36(34)44(26)24-28-10-5-7-12-38(28)50-18-9-19-51-39-13-8-6-11-29(39)25-45-27(2)33(23-41(43)47)35-21-31(49-4)15-17-37(35)45/h5-8,10-17,20-21H,9,18-19,22-25H2,1-4H3,(H2,42,46)(H2,43,47)
InChIKeyPHRIAAJRFIIRQF-UHFFFAOYSA-N
MW688.83 g/mol
LogP6.23
Rot. Bonds16

About 2-[1-[[2-[3-[2-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]propoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide

2-[1-[[2-[3-[2-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]propoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide (PubChem CID 24860462) has the molecular formula C41H44N4O6 and a molecular weight of 688.83 g/mol. Its IUPAC name is 2-[1-[[2-[3-[2-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]propoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide.

Molecular Properties

Compound Name2-[1-[[2-[3-[2-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]propoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide
PubChem CID24860462
Molecular FormulaC41H44N4O6
Molecular Weight688.83 g/mol
Exact Mass688.33
IUPAC Name2-[1-[[2-[3-[2-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]propoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide
SMILESCOc1ccc2c(c1)c(CC(N)=O)c(C)n2Cc1ccccc1OCCCOc1ccccc1Cn1c(C)c(CC(N)=O)c2cc(OC)ccc21
InChIInChI=1S/C41H44N4O6/c1-26-32(22-40(42)46)34-20-30(48-3)14-16-36(34)44(26)24-28-10-5-7-12-38(28)50-18-9-19-51-39-13-8-6-11-29(39)25-45-27(2)33(23-41(43)47)35-21-31(49-4)15-17-37(35)45/h5-8,10-17,20-21H,9,18-19,22-25H2,1-4H3,(H2,42,46)(H2,43,47)
InChIKeyPHRIAAJRFIIRQF-UHFFFAOYSA-N
XLogP6.23
TPSA132.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.83
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-[3-[2-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]propoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide?
The IUPAC name of 2-[1-[[2-[3-[2-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]propoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide (CID 24860462) is 2-[1-[[2-[3-[2-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]propoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide.
What is the SMILES notation for 2-[1-[[2-[3-[2-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]propoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide?
The canonical SMILES for 2-[1-[[2-[3-[2-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]propoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide is COc1ccc2c(c1)c(CC(N)=O)c(C)n2Cc1ccccc1OCCCOc1ccccc1Cn1c(C)c(CC(N)=O)c2cc(OC)ccc21.
What is the InChIKey of 2-[1-[[2-[3-[2-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]propoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide?
The InChIKey is PHRIAAJRFIIRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44N4O6/c1-26-32(22-40(42)46)34-20-30(48-3)14-16-36(34)44(26)24-28-10-5-7-12-38(28)50-18-9-19-51-39-13-8-6-11-29(39)25-45-27(2)33(23-41(43)47)35-21-31(49-4)15-17-37(35)45/h5-8,10-17,20-21H,9,18-19,22-25H2,1-4H3,(H2,42,46)(H2,43,47).
What are the key properties of 2-[1-[[2-[3-[2-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]propoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide?
2-[1-[[2-[3-[2-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]propoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide has a molecular weight of 688.83 g/mol, XLogP of 6.23, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-[3-[2-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]propoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide is sourced from PubChem (CID 24860462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).