2-[1-[[2-[7-[2-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]heptoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide

C45H52N4O6 — CID 24860466

IUPAC2-[1-[[2-[7-[2-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]heptoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide
SMILESCOc1ccc2c(c1)c(CC(N)=O)c(C)n2Cc1ccccc1OCCCCCCCOc1ccccc1Cn1c(C)c(CC(N)=O)c2cc(OC)ccc21
InChIInChI=1S/C45H52N4O6/c1-30-36(26-44(46)50)38-24-34(52-3)18-20-40(38)48(30)28-32-14-8-10-16-42(32)54-22-12-6-5-7-13-23-55-43-17-11-9-15-33(43)29-49-31(2)37(27-45(47)51)39-25-35(53-4)19-21-41(39)49/h8-11,14-21,24-25H,5-7,12-13,22-23,26-29H2,1-4H3,(H2,46,50)(H2,47,51)
InChIKeyABMIXBHOXNQPBZ-UHFFFAOYSA-N
MW744.93 g/mol
LogP7.79
Rot. Bonds20

About 2-[1-[[2-[7-[2-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]heptoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide

2-[1-[[2-[7-[2-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]heptoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide (PubChem CID 24860466) has the molecular formula C45H52N4O6 and a molecular weight of 744.93 g/mol. Its IUPAC name is 2-[1-[[2-[7-[2-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]heptoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide.

Molecular Properties

Compound Name2-[1-[[2-[7-[2-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]heptoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide
PubChem CID24860466
Molecular FormulaC45H52N4O6
Molecular Weight744.93 g/mol
Exact Mass744.39
IUPAC Name2-[1-[[2-[7-[2-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]heptoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide
SMILESCOc1ccc2c(c1)c(CC(N)=O)c(C)n2Cc1ccccc1OCCCCCCCOc1ccccc1Cn1c(C)c(CC(N)=O)c2cc(OC)ccc21
InChIInChI=1S/C45H52N4O6/c1-30-36(26-44(46)50)38-24-34(52-3)18-20-40(38)48(30)28-32-14-8-10-16-42(32)54-22-12-6-5-7-13-23-55-43-17-11-9-15-33(43)29-49-31(2)37(27-45(47)51)39-25-35(53-4)19-21-41(39)49/h8-11,14-21,24-25H,5-7,12-13,22-23,26-29H2,1-4H3,(H2,46,50)(H2,47,51)
InChIKeyABMIXBHOXNQPBZ-UHFFFAOYSA-N
XLogP7.79
TPSA132.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.93
LogP ≤ 57.79
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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Related Compounds

2-[1-[[2-[9-[2-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]nonoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide
CID 24860468
2-[1-[[2-[5-[2-[anilino(cyano)methyl]phenoxy]pentoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide
CID 73056342
2-[1-[[2-[2-[2-[anilino(cyano)methyl]phenoxy]ethoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide
CID 73056339
5-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxypentanoic acid
CID 10620653
methyl 5-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxypentanoate
CID 10573508
2-[5-(3-dimethoxyphosphorylpropoxy)-2-methyl-1-[(2-phenylphenyl)methyl]indol-3-yl]acetamide
CID 10768298
2-[1-[(2-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]acetohydrazide
CID 10832199
2-[5-methoxy-2-methyl-1-[(4-phenylmethoxyphenyl)methyl]indol-3-yl]acetic acid
CID 21191889
2-(1-benzyl-5-methoxy-2-propylindol-3-yl)acetamide
CID 10688272
2-(5-methoxy-2-methyl-1-tetradecylindol-3-yl)acetic acid
CID 21191866
2-(5-amino-1-benzyl-2-methylindol-3-yl)acetamide
CID 10732494
2-(5-methoxy-2-methyl-1-octylindol-3-yl)acetohydrazide
CID 70239958

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-[7-[2-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]heptoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide?
The IUPAC name of 2-[1-[[2-[7-[2-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]heptoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide (CID 24860466) is 2-[1-[[2-[7-[2-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]heptoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide.
What is the SMILES notation for 2-[1-[[2-[7-[2-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]heptoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide?
The canonical SMILES for 2-[1-[[2-[7-[2-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]heptoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide is COc1ccc2c(c1)c(CC(N)=O)c(C)n2Cc1ccccc1OCCCCCCCOc1ccccc1Cn1c(C)c(CC(N)=O)c2cc(OC)ccc21.
What is the InChIKey of 2-[1-[[2-[7-[2-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]heptoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide?
The InChIKey is ABMIXBHOXNQPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H52N4O6/c1-30-36(26-44(46)50)38-24-34(52-3)18-20-40(38)48(30)28-32-14-8-10-16-42(32)54-22-12-6-5-7-13-23-55-43-17-11-9-15-33(43)29-49-31(2)37(27-45(47)51)39-25-35(53-4)19-21-41(39)49/h8-11,14-21,24-25H,5-7,12-13,22-23,26-29H2,1-4H3,(H2,46,50)(H2,47,51).
What are the key properties of 2-[1-[[2-[7-[2-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]heptoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide?
2-[1-[[2-[7-[2-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]heptoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide has a molecular weight of 744.93 g/mol, XLogP of 7.79, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-[7-[2-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]heptoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide is sourced from PubChem (CID 24860466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).