methyl 3-[[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]acetyl]amino]-4-methoxy-1H-indole-2-carboxylate

C25H30N4O4 — CID 2020591

IUPACmethyl 3-[[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]acetyl]amino]-4-methoxy-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CN1CCN(c2ccc(C)cc2C)CC1
InChIInChI=1S/C25H30N4O4/c1-16-8-9-19(17(2)14-16)29-12-10-28(11-13-29)15-21(30)27-23-22-18(6-5-7-20(22)32-3)26-24(23)25(31)33-4/h5-9,14,26H,10-13,15H2,1-4H3,(H,27,30)
InChIKeyWVRYEBVPGWRZFJ-UHFFFAOYSA-N
MW450.54 g/mol
LogP3.34
Rot. Bonds6

About methyl 3-[[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]acetyl]amino]-4-methoxy-1H-indole-2-carboxylate

methyl 3-[[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]acetyl]amino]-4-methoxy-1H-indole-2-carboxylate (PubChem CID 2020591) has the molecular formula C25H30N4O4 and a molecular weight of 450.54 g/mol. Its IUPAC name is methyl 3-[[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]acetyl]amino]-4-methoxy-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]acetyl]amino]-4-methoxy-1H-indole-2-carboxylate
PubChem CID2020591
Molecular FormulaC25H30N4O4
Molecular Weight450.54 g/mol
Exact Mass450.23
IUPAC Namemethyl 3-[[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]acetyl]amino]-4-methoxy-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CN1CCN(c2ccc(C)cc2C)CC1
InChIInChI=1S/C25H30N4O4/c1-16-8-9-19(17(2)14-16)29-12-10-28(11-13-29)15-21(30)27-23-22-18(6-5-7-20(22)32-3)26-24(23)25(31)33-4/h5-9,14,26H,10-13,15H2,1-4H3,(H,27,30)
InChIKeyWVRYEBVPGWRZFJ-UHFFFAOYSA-N
XLogP3.34
TPSA86.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]acetyl]amino]-4-methoxy-1H-indole-2-carboxylate with MolForge

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Related Compounds

methyl 3-[[2-[4-(2,5-dimethylphenyl)piperazin-1-yl]acetyl]amino]-4-methoxy-1H-indole-2-carboxylate
CID 2024769
ethyl 3-[[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]acetyl]amino]-5,6-dimethoxy-1H-indole-2-carboxylate
CID 3948164
methyl 4-methoxy-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-1H-indole-2-carboxylate
CID 2004173
methyl 3-[[2-[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]acetyl]amino]-4-methoxy-1H-indole-2-carboxylate
CID 2024768
methyl 3-[[2-[4-(2-fluorophenyl)piperazin-1-yl]acetyl]amino]-4-methyl-1H-indole-2-carboxylate
CID 2042049
methyl 4-chloro-3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate
CID 1392405
methyl 5-chloro-3-[[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate
CID 1414494
methyl 5-methyl-3-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate
CID 2005543
methyl 4-methoxy-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]propanoylamino]-1H-indole-2-carboxylate
CID 3809480
methyl 3-[[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]acetyl]amino]-4-methyl-1H-indole-2-carboxylate
CID 7714437
N-(3,5-dimethylphenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide
CID 6457503
methyl 3-[[2-(azepan-1-yl)acetyl]amino]-1H-indole-2-carboxylate
CID 658228

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]acetyl]amino]-4-methoxy-1H-indole-2-carboxylate?
The IUPAC name of methyl 3-[[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]acetyl]amino]-4-methoxy-1H-indole-2-carboxylate (CID 2020591) is methyl 3-[[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]acetyl]amino]-4-methoxy-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]acetyl]amino]-4-methoxy-1H-indole-2-carboxylate?
The canonical SMILES for methyl 3-[[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]acetyl]amino]-4-methoxy-1H-indole-2-carboxylate is COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CN1CCN(c2ccc(C)cc2C)CC1.
What is the InChIKey of methyl 3-[[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]acetyl]amino]-4-methoxy-1H-indole-2-carboxylate?
The InChIKey is WVRYEBVPGWRZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4/c1-16-8-9-19(17(2)14-16)29-12-10-28(11-13-29)15-21(30)27-23-22-18(6-5-7-20(22)32-3)26-24(23)25(31)33-4/h5-9,14,26H,10-13,15H2,1-4H3,(H,27,30).
What are the key properties of methyl 3-[[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]acetyl]amino]-4-methoxy-1H-indole-2-carboxylate?
methyl 3-[[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]acetyl]amino]-4-methoxy-1H-indole-2-carboxylate has a molecular weight of 450.54 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]acetyl]amino]-4-methoxy-1H-indole-2-carboxylate is sourced from PubChem (CID 2020591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).