2-[1-[[2-[6-[2-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]hexoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide

C44H50N4O6 — CID 24860465

IUPAC2-[1-[[2-[6-[2-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]hexoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide
SMILESCOc1ccc2c(c1)c(CC(N)=O)c(C)n2Cc1ccccc1OCCCCCCOc1ccccc1Cn1c(C)c(CC(N)=O)c2cc(OC)ccc21
InChIInChI=1S/C44H50N4O6/c1-29-35(25-43(45)49)37-23-33(51-3)17-19-39(37)47(29)27-31-13-7-9-15-41(31)53-21-11-5-6-12-22-54-42-16-10-8-14-32(42)28-48-30(2)36(26-44(46)50)38-24-34(52-4)18-20-40(38)48/h7-10,13-20,23-24H,5-6,11-12,21-22,25-28H2,1-4H3,(H2,45,49)(H2,46,50)
InChIKeyPOYSWNRBXILBLQ-UHFFFAOYSA-N
MW730.91 g/mol
LogP7.40
Rot. Bonds19

About 2-[1-[[2-[6-[2-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]hexoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide

2-[1-[[2-[6-[2-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]hexoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide (PubChem CID 24860465) has the molecular formula C44H50N4O6 and a molecular weight of 730.91 g/mol. Its IUPAC name is 2-[1-[[2-[6-[2-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]hexoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide.

Molecular Properties

Compound Name2-[1-[[2-[6-[2-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]hexoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide
PubChem CID24860465
Molecular FormulaC44H50N4O6
Molecular Weight730.91 g/mol
Exact Mass730.37
IUPAC Name2-[1-[[2-[6-[2-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]hexoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide
SMILESCOc1ccc2c(c1)c(CC(N)=O)c(C)n2Cc1ccccc1OCCCCCCOc1ccccc1Cn1c(C)c(CC(N)=O)c2cc(OC)ccc21
InChIInChI=1S/C44H50N4O6/c1-29-35(25-43(45)49)37-23-33(51-3)17-19-39(37)47(29)27-31-13-7-9-15-41(31)53-21-11-5-6-12-22-54-42-16-10-8-14-32(42)28-48-30(2)36(26-44(46)50)38-24-34(52-4)18-20-40(38)48/h7-10,13-20,23-24H,5-6,11-12,21-22,25-28H2,1-4H3,(H2,45,49)(H2,46,50)
InChIKeyPOYSWNRBXILBLQ-UHFFFAOYSA-N
XLogP7.40
TPSA132.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.91
LogP ≤ 57.40
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

Go 6983
CID 3499
4-(1-Benzyl-3-carbamoylmethyl-2-methyl-1H-indol-5-yloxy)-butyric acid
CID 3710
(3-(1-Benzyl-3-Carbamoylmethyl-2-Methyl-1h-Indol-5-Yloxy)-Propyl-)-Phosphonic Acid
CID 3711
LY311727
CID 155922
2-(1-Benzyl-5-methoxy-2-methyl-1h-indol-3-yl)acetamide
CID 244154
3-(5-methoxy-1-methyl-1H-indol-3-yl)-4-(1-methyl-1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione
CID 5327674
2-(5-methoxy-2-methyl-1-{[2-(pentyloxy)phenyl]methyl}-1H-indol-3-yl)acetamide
CID 24860461
(S)-N8-hydroxy-2-(2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamido)-N1-(2-(2-phenyl-1H-indol-3-yl)ethyl)octanediamide
CID 11664499
4-(1-Benzyl-3-carbamoylmethyl-2-ethyl-1H-indol-5-yloxy)-butyric acid
CID 10157472
[3-(1-Benzyl-3-carbamoylmethyl-2-ethyl-1H-indol-5-yloxy)-propyl]-phosphonic acid dimethyl ester
CID 10504075
2-[1-({2-[3-(2-{[3-(carbamoylmethyl)-5-methoxy-2-methyl-1H-indol-1-yl]methyl}phenoxy)propoxy]phenyl}methyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetamide
CID 24860462
2-[1-({2-[4-(2-{[3-(carbamoylmethyl)-5-methoxy-2-methyl-1H-indol-1-yl]methyl}phenoxy)butoxy]phenyl}methyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetamide
CID 24860463

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-[6-[2-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]hexoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide?
The IUPAC name of 2-[1-[[2-[6-[2-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]hexoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide (CID 24860465) is 2-[1-[[2-[6-[2-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]hexoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide.
What is the SMILES notation for 2-[1-[[2-[6-[2-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]hexoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide?
The canonical SMILES for 2-[1-[[2-[6-[2-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]hexoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide is COc1ccc2c(c1)c(CC(N)=O)c(C)n2Cc1ccccc1OCCCCCCOc1ccccc1Cn1c(C)c(CC(N)=O)c2cc(OC)ccc21.
What is the InChIKey of 2-[1-[[2-[6-[2-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]hexoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide?
The InChIKey is POYSWNRBXILBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50N4O6/c1-29-35(25-43(45)49)37-23-33(51-3)17-19-39(37)47(29)27-31-13-7-9-15-41(31)53-21-11-5-6-12-22-54-42-16-10-8-14-32(42)28-48-30(2)36(26-44(46)50)38-24-34(52-4)18-20-40(38)48/h7-10,13-20,23-24H,5-6,11-12,21-22,25-28H2,1-4H3,(H2,45,49)(H2,46,50).
What are the key properties of 2-[1-[[2-[6-[2-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]hexoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide?
2-[1-[[2-[6-[2-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]hexoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide has a molecular weight of 730.91 g/mol, XLogP of 7.40, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-[6-[2-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]hexoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide is sourced from PubChem (CID 24860465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).