2-(1H-indol-3-yl)acetamide;methyl 2-[1-[4-[2-[3-(2-amino-2-oxoethyl)indol-1-yl]ethoxy]hexyl]indol-3-yl]-2-oxoacetate

C39H43N5O6 — CID 54485284

IUPAC2-(1H-indol-3-yl)acetamide;methyl 2-[1-[4-[2-[3-(2-amino-2-oxoethyl)indol-1-yl]ethoxy]hexyl]indol-3-yl]-2-oxoacetate
SMILESCCC(CCCn1cc(C(=O)C(=O)OC)c2ccccc21)OCCn1cc(CC(N)=O)c2ccccc21.NC(=O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C29H33N3O5.C10H10N2O/c1-3-21(37-16-15-32-18-20(17-27(30)33)22-10-4-6-12-25(22)32)9-8-14-31-19-24(28(34)29(35)36-2)23-11-5-7-13-26(23)31;11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h4-7,10-13,18-19,21H,3,8-9,14-17H2,1-2H3,(H2,30,33);1-4,6,12H,5H2,(H2,11,13)
InChIKeyXRWFXDUBHNFURH-UHFFFAOYSA-N
MW677.80 g/mol
LogP5.45
Rot. Bonds15

About 2-(1H-indol-3-yl)acetamide;methyl 2-[1-[4-[2-[3-(2-amino-2-oxoethyl)indol-1-yl]ethoxy]hexyl]indol-3-yl]-2-oxoacetate

2-(1H-indol-3-yl)acetamide;methyl 2-[1-[4-[2-[3-(2-amino-2-oxoethyl)indol-1-yl]ethoxy]hexyl]indol-3-yl]-2-oxoacetate (PubChem CID 54485284) has the molecular formula C39H43N5O6 and a molecular weight of 677.80 g/mol. Its IUPAC name is 2-(1H-indol-3-yl)acetamide;methyl 2-[1-[4-[2-[3-(2-amino-2-oxoethyl)indol-1-yl]ethoxy]hexyl]indol-3-yl]-2-oxoacetate.

Molecular Properties

Compound Name2-(1H-indol-3-yl)acetamide;methyl 2-[1-[4-[2-[3-(2-amino-2-oxoethyl)indol-1-yl]ethoxy]hexyl]indol-3-yl]-2-oxoacetate
PubChem CID54485284
Molecular FormulaC39H43N5O6
Molecular Weight677.80 g/mol
Exact Mass677.32
IUPAC Name2-(1H-indol-3-yl)acetamide;methyl 2-[1-[4-[2-[3-(2-amino-2-oxoethyl)indol-1-yl]ethoxy]hexyl]indol-3-yl]-2-oxoacetate
SMILESCCC(CCCn1cc(C(=O)C(=O)OC)c2ccccc21)OCCn1cc(CC(N)=O)c2ccccc21.NC(=O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C29H33N3O5.C10H10N2O/c1-3-21(37-16-15-32-18-20(17-27(30)33)22-10-4-6-12-25(22)32)9-8-14-31-19-24(28(34)29(35)36-2)23-11-5-7-13-26(23)31;11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h4-7,10-13,18-19,21H,3,8-9,14-17H2,1-2H3,(H2,30,33);1-4,6,12H,5H2,(H2,11,13)
InChIKeyXRWFXDUBHNFURH-UHFFFAOYSA-N
XLogP5.45
TPSA164.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.80
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-yl)acetamide;methyl 2-[1-[4-[2-[3-(2-amino-2-oxoethyl)indol-1-yl]ethoxy]hexyl]indol-3-yl]-2-oxoacetate?
The IUPAC name of 2-(1H-indol-3-yl)acetamide;methyl 2-[1-[4-[2-[3-(2-amino-2-oxoethyl)indol-1-yl]ethoxy]hexyl]indol-3-yl]-2-oxoacetate (CID 54485284) is 2-(1H-indol-3-yl)acetamide;methyl 2-[1-[4-[2-[3-(2-amino-2-oxoethyl)indol-1-yl]ethoxy]hexyl]indol-3-yl]-2-oxoacetate.
What is the SMILES notation for 2-(1H-indol-3-yl)acetamide;methyl 2-[1-[4-[2-[3-(2-amino-2-oxoethyl)indol-1-yl]ethoxy]hexyl]indol-3-yl]-2-oxoacetate?
The canonical SMILES for 2-(1H-indol-3-yl)acetamide;methyl 2-[1-[4-[2-[3-(2-amino-2-oxoethyl)indol-1-yl]ethoxy]hexyl]indol-3-yl]-2-oxoacetate is CCC(CCCn1cc(C(=O)C(=O)OC)c2ccccc21)OCCn1cc(CC(N)=O)c2ccccc21.NC(=O)Cc1c[nH]c2ccccc12.
What is the InChIKey of 2-(1H-indol-3-yl)acetamide;methyl 2-[1-[4-[2-[3-(2-amino-2-oxoethyl)indol-1-yl]ethoxy]hexyl]indol-3-yl]-2-oxoacetate?
The InChIKey is XRWFXDUBHNFURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O5.C10H10N2O/c1-3-21(37-16-15-32-18-20(17-27(30)33)22-10-4-6-12-25(22)32)9-8-14-31-19-24(28(34)29(35)36-2)23-11-5-7-13-26(23)31;11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h4-7,10-13,18-19,21H,3,8-9,14-17H2,1-2H3,(H2,30,33);1-4,6,12H,5H2,(H2,11,13).
What are the key properties of 2-(1H-indol-3-yl)acetamide;methyl 2-[1-[4-[2-[3-(2-amino-2-oxoethyl)indol-1-yl]ethoxy]hexyl]indol-3-yl]-2-oxoacetate?
2-(1H-indol-3-yl)acetamide;methyl 2-[1-[4-[2-[3-(2-amino-2-oxoethyl)indol-1-yl]ethoxy]hexyl]indol-3-yl]-2-oxoacetate has a molecular weight of 677.80 g/mol, XLogP of 5.45, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-yl)acetamide;methyl 2-[1-[4-[2-[3-(2-amino-2-oxoethyl)indol-1-yl]ethoxy]hexyl]indol-3-yl]-2-oxoacetate is sourced from PubChem (CID 54485284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).