acetamide;2-[2-[4-[2-[5-methoxy-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-6-yl]oxyacetyl]piperazin-1-yl]ethoxy]ethyl 2,2,2-trifluoroacetate;2-[5-methoxy-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-6-yl]oxy-1-(4-methylpiperazin-1-yl)ethanone

C55H64F3N11O10 — CID 87892340

IUPACacetamide;2-[2-[4-[2-[5-methoxy-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-6-yl]oxyacetyl]piperazin-1-yl]ethoxy]ethyl 2,2,2-trifluoroacetate;2-[5-methoxy-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-6-yl]oxy-1-(4-methylpiperazin-1-yl)ethanone
SMILESCC(N)=O.COc1cc2c(-c3cc4cccnc4[nH]3)cn(C)c2cc1OCC(=O)N1CCN(C)CC1.COc1cc2c(-c3cc4cccnc4[nH]3)cn(C)c2cc1OCC(=O)N1CCN(CCOCCOC(=O)C(F)(F)F)CC1
InChIInChI=1S/C29H32F3N5O6.C24H27N5O3.C2H5NO/c1-35-17-21(22-14-19-4-3-5-33-27(19)34-22)20-15-24(40-2)25(16-23(20)35)43-18-26(38)37-8-6-36(7-9-37)10-11-41-12-13-42-28(39)29(30,31)32;1-27-7-9-29(10-8-27)23(30)15-32-22-13-20-17(12-21(22)31-3)18(14-28(20)2)19-11-16-5-4-6-25-24(16)26-19;1-2(3)4/h3-5,14-17H,6-13,18H2,1-2H3,(H,33,34);4-6,11-14H,7-10,15H2,1-3H3,(H,25,26);1H3,(H2,3,4)
InChIKeyJRKNNGHBKJHMMF-UHFFFAOYSA-N
MW1096.18 g/mol
LogP5.75
Rot. Bonds16

About acetamide;2-[2-[4-[2-[5-methoxy-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-6-yl]oxyacetyl]piperazin-1-yl]ethoxy]ethyl 2,2,2-trifluoroacetate;2-[5-methoxy-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-6-yl]oxy-1-(4-methylpiperazin-1-yl)ethanone

acetamide;2-[2-[4-[2-[5-methoxy-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-6-yl]oxyacetyl]piperazin-1-yl]ethoxy]ethyl 2,2,2-trifluoroacetate;2-[5-methoxy-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-6-yl]oxy-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 87892340) has the molecular formula C55H64F3N11O10 and a molecular weight of 1096.18 g/mol. Its IUPAC name is acetamide;2-[2-[4-[2-[5-methoxy-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-6-yl]oxyacetyl]piperazin-1-yl]ethoxy]ethyl 2,2,2-trifluoroacetate;2-[5-methoxy-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-6-yl]oxy-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Nameacetamide;2-[2-[4-[2-[5-methoxy-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-6-yl]oxyacetyl]piperazin-1-yl]ethoxy]ethyl 2,2,2-trifluoroacetate;2-[5-methoxy-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-6-yl]oxy-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID87892340
Molecular FormulaC55H64F3N11O10
Molecular Weight1096.18 g/mol
Exact Mass1095.48
IUPAC Nameacetamide;2-[2-[4-[2-[5-methoxy-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-6-yl]oxyacetyl]piperazin-1-yl]ethoxy]ethyl 2,2,2-trifluoroacetate;2-[5-methoxy-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-6-yl]oxy-1-(4-methylpiperazin-1-yl)ethanone
SMILESCC(N)=O.COc1cc2c(-c3cc4cccnc4[nH]3)cn(C)c2cc1OCC(=O)N1CCN(C)CC1.COc1cc2c(-c3cc4cccnc4[nH]3)cn(C)c2cc1OCC(=O)N1CCN(CCOCCOC(=O)C(F)(F)F)CC1
InChIInChI=1S/C29H32F3N5O6.C24H27N5O3.C2H5NO/c1-35-17-21(22-14-19-4-3-5-33-27(19)34-22)20-15-24(40-2)25(16-23(20)35)43-18-26(38)37-8-6-36(7-9-37)10-11-41-12-13-42-28(39)29(30,31)32;1-27-7-9-29(10-8-27)23(30)15-32-22-13-20-17(12-21(22)31-3)18(14-28(20)2)19-11-16-5-4-6-25-24(16)26-19;1-2(3)4/h3-5,14-17H,6-13,18H2,1-2H3,(H,33,34);4-6,11-14H,7-10,15H2,1-3H3,(H,25,26);1H3,(H2,3,4)
InChIKeyJRKNNGHBKJHMMF-UHFFFAOYSA-N
XLogP5.75
TPSA229.86 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001096.18
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze acetamide;2-[2-[4-[2-[5-methoxy-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-6-yl]oxyacetyl]piperazin-1-yl]ethoxy]ethyl 2,2,2-trifluoroacetate;2-[5-methoxy-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-6-yl]oxy-1-(4-methylpiperazin-1-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetamide;2-[2-[4-[2-[5-methoxy-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-6-yl]oxyacetyl]piperazin-1-yl]ethoxy]ethyl 2,2,2-trifluoroacetate;2-[5-methoxy-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-6-yl]oxy-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of acetamide;2-[2-[4-[2-[5-methoxy-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-6-yl]oxyacetyl]piperazin-1-yl]ethoxy]ethyl 2,2,2-trifluoroacetate;2-[5-methoxy-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-6-yl]oxy-1-(4-methylpiperazin-1-yl)ethanone (CID 87892340) is acetamide;2-[2-[4-[2-[5-methoxy-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-6-yl]oxyacetyl]piperazin-1-yl]ethoxy]ethyl 2,2,2-trifluoroacetate;2-[5-methoxy-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-6-yl]oxy-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for acetamide;2-[2-[4-[2-[5-methoxy-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-6-yl]oxyacetyl]piperazin-1-yl]ethoxy]ethyl 2,2,2-trifluoroacetate;2-[5-methoxy-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-6-yl]oxy-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for acetamide;2-[2-[4-[2-[5-methoxy-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-6-yl]oxyacetyl]piperazin-1-yl]ethoxy]ethyl 2,2,2-trifluoroacetate;2-[5-methoxy-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-6-yl]oxy-1-(4-methylpiperazin-1-yl)ethanone is CC(N)=O.COc1cc2c(-c3cc4cccnc4[nH]3)cn(C)c2cc1OCC(=O)N1CCN(C)CC1.COc1cc2c(-c3cc4cccnc4[nH]3)cn(C)c2cc1OCC(=O)N1CCN(CCOCCOC(=O)C(F)(F)F)CC1.
What is the InChIKey of acetamide;2-[2-[4-[2-[5-methoxy-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-6-yl]oxyacetyl]piperazin-1-yl]ethoxy]ethyl 2,2,2-trifluoroacetate;2-[5-methoxy-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-6-yl]oxy-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is JRKNNGHBKJHMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N5O6.C24H27N5O3.C2H5NO/c1-35-17-21(22-14-19-4-3-5-33-27(19)34-22)20-15-24(40-2)25(16-23(20)35)43-18-26(38)37-8-6-36(7-9-37)10-11-41-12-13-42-28(39)29(30,31)32;1-27-7-9-29(10-8-27)23(30)15-32-22-13-20-17(12-21(22)31-3)18(14-28(20)2)19-11-16-5-4-6-25-24(16)26-19;1-2(3)4/h3-5,14-17H,6-13,18H2,1-2H3,(H,33,34);4-6,11-14H,7-10,15H2,1-3H3,(H,25,26);1H3,(H2,3,4).
What are the key properties of acetamide;2-[2-[4-[2-[5-methoxy-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-6-yl]oxyacetyl]piperazin-1-yl]ethoxy]ethyl 2,2,2-trifluoroacetate;2-[5-methoxy-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-6-yl]oxy-1-(4-methylpiperazin-1-yl)ethanone?
acetamide;2-[2-[4-[2-[5-methoxy-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-6-yl]oxyacetyl]piperazin-1-yl]ethoxy]ethyl 2,2,2-trifluoroacetate;2-[5-methoxy-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-6-yl]oxy-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 1096.18 g/mol, XLogP of 5.75, 16 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for acetamide;2-[2-[4-[2-[5-methoxy-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-6-yl]oxyacetyl]piperazin-1-yl]ethoxy]ethyl 2,2,2-trifluoroacetate;2-[5-methoxy-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-6-yl]oxy-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 87892340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).