2-[1-[[2-[8-[2-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]octoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide

C46H54N4O6 — CID 24860467

IUPAC2-[1-[[2-[8-[2-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]octoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide
SMILESCOc1ccc2c(c1)c(CC(N)=O)c(C)n2Cc1ccccc1OCCCCCCCCOc1ccccc1Cn1c(C)c(CC(N)=O)c2cc(OC)ccc21
InChIInChI=1S/C46H54N4O6/c1-31-37(27-45(47)51)39-25-35(53-3)19-21-41(39)49(31)29-33-15-9-11-17-43(33)55-23-13-7-5-6-8-14-24-56-44-18-12-10-16-34(44)30-50-32(2)38(28-46(48)52)40-26-36(54-4)20-22-42(40)50/h9-12,15-22,25-26H,5-8,13-14,23-24,27-30H2,1-4H3,(H2,47,51)(H2,48,52)
InChIKeyWZSDERFFQSYHRG-UHFFFAOYSA-N
MW758.96 g/mol
LogP8.18
Rot. Bonds21

About 2-[1-[[2-[8-[2-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]octoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide

2-[1-[[2-[8-[2-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]octoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide (PubChem CID 24860467) has the molecular formula C46H54N4O6 and a molecular weight of 758.96 g/mol. Its IUPAC name is 2-[1-[[2-[8-[2-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]octoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide.

Molecular Properties

Compound Name2-[1-[[2-[8-[2-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]octoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide
PubChem CID24860467
Molecular FormulaC46H54N4O6
Molecular Weight758.96 g/mol
Exact Mass758.40
IUPAC Name2-[1-[[2-[8-[2-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]octoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide
SMILESCOc1ccc2c(c1)c(CC(N)=O)c(C)n2Cc1ccccc1OCCCCCCCCOc1ccccc1Cn1c(C)c(CC(N)=O)c2cc(OC)ccc21
InChIInChI=1S/C46H54N4O6/c1-31-37(27-45(47)51)39-25-35(53-3)19-21-41(39)49(31)29-33-15-9-11-17-43(33)55-23-13-7-5-6-8-14-24-56-44-18-12-10-16-34(44)30-50-32(2)38(28-46(48)52)40-26-36(54-4)20-22-42(40)50/h9-12,15-22,25-26H,5-8,13-14,23-24,27-30H2,1-4H3,(H2,47,51)(H2,48,52)
InChIKeyWZSDERFFQSYHRG-UHFFFAOYSA-N
XLogP8.18
TPSA132.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.96
LogP ≤ 58.18
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-[8-[2-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]octoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide?
The IUPAC name of 2-[1-[[2-[8-[2-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]octoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide (CID 24860467) is 2-[1-[[2-[8-[2-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]octoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide.
What is the SMILES notation for 2-[1-[[2-[8-[2-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]octoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide?
The canonical SMILES for 2-[1-[[2-[8-[2-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]octoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide is COc1ccc2c(c1)c(CC(N)=O)c(C)n2Cc1ccccc1OCCCCCCCCOc1ccccc1Cn1c(C)c(CC(N)=O)c2cc(OC)ccc21.
What is the InChIKey of 2-[1-[[2-[8-[2-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]octoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide?
The InChIKey is WZSDERFFQSYHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H54N4O6/c1-31-37(27-45(47)51)39-25-35(53-3)19-21-41(39)49(31)29-33-15-9-11-17-43(33)55-23-13-7-5-6-8-14-24-56-44-18-12-10-16-34(44)30-50-32(2)38(28-46(48)52)40-26-36(54-4)20-22-42(40)50/h9-12,15-22,25-26H,5-8,13-14,23-24,27-30H2,1-4H3,(H2,47,51)(H2,48,52).
What are the key properties of 2-[1-[[2-[8-[2-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]octoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide?
2-[1-[[2-[8-[2-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]octoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide has a molecular weight of 758.96 g/mol, XLogP of 8.18, 21 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-[8-[2-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]octoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide is sourced from PubChem (CID 24860467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).