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

C43H48N4O6 — CID 24860469

IUPAC2-[1-[[3-[5-[3-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]pentoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide
SMILESCOc1ccc2c(c1)c(CC(N)=O)c(C)n2Cc1cccc(OCCCCCOc2cccc(Cn3c(C)c(CC(N)=O)c4cc(OC)ccc43)c2)c1
InChIInChI=1S/C43H48N4O6/c1-28-36(24-42(44)48)38-22-32(50-3)14-16-40(38)46(28)26-30-10-8-12-34(20-30)52-18-6-5-7-19-53-35-13-9-11-31(21-35)27-47-29(2)37(25-43(45)49)39-23-33(51-4)15-17-41(39)47/h8-17,20-23H,5-7,18-19,24-27H2,1-4H3,(H2,44,48)(H2,45,49)
InChIKeyKSKLLHOAAJYTHG-UHFFFAOYSA-N
MW716.88 g/mol
LogP7.01
Rot. Bonds18

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

2-[1-[[3-[5-[3-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]pentoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide (PubChem CID 24860469) has the molecular formula C43H48N4O6 and a molecular weight of 716.88 g/mol. Its IUPAC name is 2-[1-[[3-[5-[3-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]pentoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide.

Molecular Properties

Compound Name2-[1-[[3-[5-[3-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]pentoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide
PubChem CID24860469
Molecular FormulaC43H48N4O6
Molecular Weight716.88 g/mol
Exact Mass716.36
IUPAC Name2-[1-[[3-[5-[3-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]pentoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide
SMILESCOc1ccc2c(c1)c(CC(N)=O)c(C)n2Cc1cccc(OCCCCCOc2cccc(Cn3c(C)c(CC(N)=O)c4cc(OC)ccc43)c2)c1
InChIInChI=1S/C43H48N4O6/c1-28-36(24-42(44)48)38-22-32(50-3)14-16-40(38)46(28)26-30-10-8-12-34(20-30)52-18-6-5-7-19-53-35-13-9-11-31(21-35)27-47-29(2)37(25-43(45)49)39-23-33(51-4)15-17-41(39)47/h8-17,20-23H,5-7,18-19,24-27H2,1-4H3,(H2,44,48)(H2,45,49)
InChIKeyKSKLLHOAAJYTHG-UHFFFAOYSA-N
XLogP7.01
TPSA132.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.88
LogP ≤ 57.01
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-[[3-[5-[3-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]pentoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide?
The IUPAC name of 2-[1-[[3-[5-[3-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]pentoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide (CID 24860469) is 2-[1-[[3-[5-[3-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]pentoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide.
What is the SMILES notation for 2-[1-[[3-[5-[3-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]pentoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide?
The canonical SMILES for 2-[1-[[3-[5-[3-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]pentoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide is COc1ccc2c(c1)c(CC(N)=O)c(C)n2Cc1cccc(OCCCCCOc2cccc(Cn3c(C)c(CC(N)=O)c4cc(OC)ccc43)c2)c1.
What is the InChIKey of 2-[1-[[3-[5-[3-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]pentoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide?
The InChIKey is KSKLLHOAAJYTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48N4O6/c1-28-36(24-42(44)48)38-22-32(50-3)14-16-40(38)46(28)26-30-10-8-12-34(20-30)52-18-6-5-7-19-53-35-13-9-11-31(21-35)27-47-29(2)37(25-43(45)49)39-23-33(51-4)15-17-41(39)47/h8-17,20-23H,5-7,18-19,24-27H2,1-4H3,(H2,44,48)(H2,45,49).
What are the key properties of 2-[1-[[3-[5-[3-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]pentoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide?
2-[1-[[3-[5-[3-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]pentoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide has a molecular weight of 716.88 g/mol, XLogP of 7.01, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[3-[5-[3-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]pentoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide is sourced from PubChem (CID 24860469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).