ethyl 5,6-dimethoxy-3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoylamino]-1H-indole-2-carboxylate

C27H31F3N4O5 — CID 3782807

IUPACethyl 5,6-dimethoxy-3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoylamino]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)CCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C27H31F3N4O5/c1-4-39-26(36)25-24(19-15-21(37-2)22(38-3)16-20(19)31-25)32-23(35)8-9-33-10-12-34(13-11-33)18-7-5-6-17(14-18)27(28,29)30/h5-7,14-16,31H,4,8-13H2,1-3H3,(H,32,35)
InChIKeyJAHVMYBNTGJNAQ-UHFFFAOYSA-N
MW548.56 g/mol
LogP4.53
Rot. Bonds9

About ethyl 5,6-dimethoxy-3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoylamino]-1H-indole-2-carboxylate

ethyl 5,6-dimethoxy-3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoylamino]-1H-indole-2-carboxylate (PubChem CID 3782807) has the molecular formula C27H31F3N4O5 and a molecular weight of 548.56 g/mol. Its IUPAC name is ethyl 5,6-dimethoxy-3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoylamino]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5,6-dimethoxy-3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoylamino]-1H-indole-2-carboxylate
PubChem CID3782807
Molecular FormulaC27H31F3N4O5
Molecular Weight548.56 g/mol
Exact Mass548.22
IUPAC Nameethyl 5,6-dimethoxy-3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoylamino]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)CCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C27H31F3N4O5/c1-4-39-26(36)25-24(19-15-21(37-2)22(38-3)16-20(19)31-25)32-23(35)8-9-33-10-12-34(13-11-33)18-7-5-6-17(14-18)27(28,29)30/h5-7,14-16,31H,4,8-13H2,1-3H3,(H,32,35)
InChIKeyJAHVMYBNTGJNAQ-UHFFFAOYSA-N
XLogP4.53
TPSA96.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.56
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 5,6-dimethoxy-3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoylamino]-1H-indole-2-carboxylate with MolForge

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Related Compounds

ethyl 5-methoxy-3-[3-(4-phenylpiperazin-1-yl)propanoylamino]-1H-indole-2-carboxylate
CID 3799403
methyl 6-methoxy-3-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate
CID 3817799
methyl 5-methyl-3-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate
CID 2005543
ethyl 5,6-dimethoxy-3-[3-[(3S)-3-methylpiperidin-1-yl]propanoylamino]-1H-indole-2-carboxylate
CID 7474743
ethyl 3-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanoylamino]-5-methoxy-1H-indole-2-carboxylate
CID 5258884
ethyl 3-[[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]acetyl]amino]-5,6-dimethoxy-1H-indole-2-carboxylate
CID 3948164
ethyl 3-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]-5-methoxy-1H-indole-2-carboxylate
CID 3343079
[2-[(2-ethoxycarbonyl-5,6-dimethoxy-1H-indol-3-yl)amino]-2-oxoethyl]-diethylazanium
CID 2002344
ethyl 1-methyl-5-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]pyrazole-4-carboxylate
CID 56541312
ethyl 3-[3-(3,5-dimethylpiperidin-1-yl)propanoylamino]-5-methoxy-1H-indole-2-carboxylate
CID 3784517
methyl N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]carbamate
CID 70526234
N-(4-nitrophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 33473802

Frequently Asked Questions

What is the IUPAC name of ethyl 5,6-dimethoxy-3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoylamino]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5,6-dimethoxy-3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoylamino]-1H-indole-2-carboxylate (CID 3782807) is ethyl 5,6-dimethoxy-3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoylamino]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5,6-dimethoxy-3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoylamino]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5,6-dimethoxy-3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoylamino]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)CCN1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of ethyl 5,6-dimethoxy-3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoylamino]-1H-indole-2-carboxylate?
The InChIKey is JAHVMYBNTGJNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N4O5/c1-4-39-26(36)25-24(19-15-21(37-2)22(38-3)16-20(19)31-25)32-23(35)8-9-33-10-12-34(13-11-33)18-7-5-6-17(14-18)27(28,29)30/h5-7,14-16,31H,4,8-13H2,1-3H3,(H,32,35).
What are the key properties of ethyl 5,6-dimethoxy-3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoylamino]-1H-indole-2-carboxylate?
ethyl 5,6-dimethoxy-3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoylamino]-1H-indole-2-carboxylate has a molecular weight of 548.56 g/mol, XLogP of 4.53, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,6-dimethoxy-3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoylamino]-1H-indole-2-carboxylate is sourced from PubChem (CID 3782807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).