ethyl 3-[[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]acetyl]amino]-5,6-dimethoxy-1H-indole-2-carboxylate

C27H34N4O5 — CID 3948164

IUPACethyl 3-[[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]acetyl]amino]-5,6-dimethoxy-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)CN1CCN(c2ccc(C)cc2C)CC1
InChIInChI=1S/C27H34N4O5/c1-6-36-27(33)26-25(19-14-22(34-4)23(35-5)15-20(19)28-26)29-24(32)16-30-9-11-31(12-10-30)21-8-7-17(2)13-18(21)3/h7-8,13-15,28H,6,9-12,16H2,1-5H3,(H,29,32)
InChIKeyKYDQUBWBTKKFFT-UHFFFAOYSA-N
MW494.59 g/mol
LogP3.74
Rot. Bonds8

About ethyl 3-[[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]acetyl]amino]-5,6-dimethoxy-1H-indole-2-carboxylate

ethyl 3-[[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]acetyl]amino]-5,6-dimethoxy-1H-indole-2-carboxylate (PubChem CID 3948164) has the molecular formula C27H34N4O5 and a molecular weight of 494.59 g/mol. Its IUPAC name is ethyl 3-[[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]acetyl]amino]-5,6-dimethoxy-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]acetyl]amino]-5,6-dimethoxy-1H-indole-2-carboxylate
PubChem CID3948164
Molecular FormulaC27H34N4O5
Molecular Weight494.59 g/mol
Exact Mass494.25
IUPAC Nameethyl 3-[[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]acetyl]amino]-5,6-dimethoxy-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)CN1CCN(c2ccc(C)cc2C)CC1
InChIInChI=1S/C27H34N4O5/c1-6-36-27(33)26-25(19-14-22(34-4)23(35-5)15-20(19)28-26)29-24(32)16-30-9-11-31(12-10-30)21-8-7-17(2)13-18(21)3/h7-8,13-15,28H,6,9-12,16H2,1-5H3,(H,29,32)
InChIKeyKYDQUBWBTKKFFT-UHFFFAOYSA-N
XLogP3.74
TPSA96.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]acetyl]amino]-5,6-dimethoxy-1H-indole-2-carboxylate with MolForge

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Related Compounds

methyl 3-[[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]acetyl]amino]-4-methoxy-1H-indole-2-carboxylate
CID 2020591
methyl 3-[[2-[4-(2,5-dimethylphenyl)piperazin-1-yl]acetyl]amino]-4-methoxy-1H-indole-2-carboxylate
CID 2024769
ethyl 5,6-dimethoxy-3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoylamino]-1H-indole-2-carboxylate
CID 3782807
[2-[(2-ethoxycarbonyl-5,6-dimethoxy-1H-indol-3-yl)amino]-2-oxoethyl]-diethylazanium
CID 2002344
ethyl 3-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]-5-methoxy-1H-indole-2-carboxylate
CID 3343079
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
cyclohexyl-[2-[(2-ethoxycarbonyl-5,6-dimethoxy-1H-indol-3-yl)amino]-2-oxoethyl]-methylazanium
CID 2009886
methyl 5-chloro-3-[[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate
CID 1414494
ethyl 5-ethoxy-3-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-1H-indole-2-carboxylate
CID 3900647
ethyl 5-methoxy-3-[3-(4-phenylpiperazin-1-yl)propanoylamino]-1H-indole-2-carboxylate
CID 3799403
ethyl 3-(1,3-benzodioxole-5-carbonylamino)-5,6-dimethoxy-1H-indole-2-carboxylate
CID 663337

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]acetyl]amino]-5,6-dimethoxy-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-[[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]acetyl]amino]-5,6-dimethoxy-1H-indole-2-carboxylate (CID 3948164) is ethyl 3-[[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]acetyl]amino]-5,6-dimethoxy-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3-[[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]acetyl]amino]-5,6-dimethoxy-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-[[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]acetyl]amino]-5,6-dimethoxy-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)CN1CCN(c2ccc(C)cc2C)CC1.
What is the InChIKey of ethyl 3-[[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]acetyl]amino]-5,6-dimethoxy-1H-indole-2-carboxylate?
The InChIKey is KYDQUBWBTKKFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O5/c1-6-36-27(33)26-25(19-14-22(34-4)23(35-5)15-20(19)28-26)29-24(32)16-30-9-11-31(12-10-30)21-8-7-17(2)13-18(21)3/h7-8,13-15,28H,6,9-12,16H2,1-5H3,(H,29,32).
What are the key properties of ethyl 3-[[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]acetyl]amino]-5,6-dimethoxy-1H-indole-2-carboxylate?
ethyl 3-[[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]acetyl]amino]-5,6-dimethoxy-1H-indole-2-carboxylate has a molecular weight of 494.59 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]acetyl]amino]-5,6-dimethoxy-1H-indole-2-carboxylate is sourced from PubChem (CID 3948164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).