methyl 5-chloro-3-[[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate

C24H27ClN4O3 — CID 1414494

IUPACmethyl 5-chloro-3-[[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)CN1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C24H27ClN4O3/c1-15-5-4-6-20(16(15)2)29-11-9-28(10-12-29)14-21(30)27-22-18-13-17(25)7-8-19(18)26-23(22)24(31)32-3/h4-8,13,26H,9-12,14H2,1-3H3,(H,27,30)
InChIKeyBLWISHUVLROYAD-UHFFFAOYSA-N
MW454.96 g/mol
LogP3.99
Rot. Bonds5

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

methyl 5-chloro-3-[[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate (PubChem CID 1414494) has the molecular formula C24H27ClN4O3 and a molecular weight of 454.96 g/mol. Its IUPAC name is methyl 5-chloro-3-[[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-3-[[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate
PubChem CID1414494
Molecular FormulaC24H27ClN4O3
Molecular Weight454.96 g/mol
Exact Mass454.18
IUPAC Namemethyl 5-chloro-3-[[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)CN1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C24H27ClN4O3/c1-15-5-4-6-20(16(15)2)29-11-9-28(10-12-29)14-21(30)27-22-18-13-17(25)7-8-19(18)26-23(22)24(31)32-3/h4-8,13,26H,9-12,14H2,1-3H3,(H,27,30)
InChIKeyBLWISHUVLROYAD-UHFFFAOYSA-N
XLogP3.99
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.96
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

methyl 3-[[2-[4-(2-fluorophenyl)piperazin-1-yl]acetyl]amino]-4-methyl-1H-indole-2-carboxylate
CID 2042049
N-(5-chloro-2-methoxyphenyl)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetamide
CID 6469583
ethyl 3-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanoylamino]-5-methoxy-1H-indole-2-carboxylate
CID 5258884
ethyl 3-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]-5-methoxy-1H-indole-2-carboxylate
CID 3343079
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
methyl 5-methyl-3-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate
CID 2005543
methyl 5-chloro-3-[[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]acetyl]amino]-1H-indole-2-carboxylate
CID 7196040
methyl 3-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-1H-indole-2-carboxylate
CID 56689811
methyl 3-[[2-(azepan-1-yl)acetyl]amino]-1H-indole-2-carboxylate
CID 658228
methyl 3-[[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetyl]amino]-1,4-dimethylindole-2-carboxylate
CID 5238969
methyl 2-[[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetyl]amino]-5-ethylthiophene-3-carboxylate
CID 22199349

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-3-[[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate?
The IUPAC name of methyl 5-chloro-3-[[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate (CID 1414494) is methyl 5-chloro-3-[[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 5-chloro-3-[[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate?
The canonical SMILES for methyl 5-chloro-3-[[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate is COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)CN1CCN(c2cccc(C)c2C)CC1.
What is the InChIKey of methyl 5-chloro-3-[[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate?
The InChIKey is BLWISHUVLROYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O3/c1-15-5-4-6-20(16(15)2)29-11-9-28(10-12-29)14-21(30)27-22-18-13-17(25)7-8-19(18)26-23(22)24(31)32-3/h4-8,13,26H,9-12,14H2,1-3H3,(H,27,30).
What are the key properties of methyl 5-chloro-3-[[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate?
methyl 5-chloro-3-[[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate has a molecular weight of 454.96 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-3-[[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate is sourced from PubChem (CID 1414494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).