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

C22H22ClFN4O3 — CID 1392405

IUPACmethyl 4-chloro-3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2cccc(Cl)c2c1NC(=O)CN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H22ClFN4O3/c1-31-22(30)21-20(19-16(23)3-2-4-17(19)25-21)26-18(29)13-27-9-11-28(12-10-27)15-7-5-14(24)6-8-15/h2-8,25H,9-13H2,1H3,(H,26,29)
InChIKeyYBOJJWUGPSXELA-UHFFFAOYSA-N
MW444.89 g/mol
LogP3.51
Rot. Bonds5

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

methyl 4-chloro-3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate (PubChem CID 1392405) has the molecular formula C22H22ClFN4O3 and a molecular weight of 444.89 g/mol. Its IUPAC name is methyl 4-chloro-3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate
PubChem CID1392405
Molecular FormulaC22H22ClFN4O3
Molecular Weight444.89 g/mol
Exact Mass444.14
IUPAC Namemethyl 4-chloro-3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2cccc(Cl)c2c1NC(=O)CN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H22ClFN4O3/c1-31-22(30)21-20(19-16(23)3-2-4-17(19)25-21)26-18(29)13-27-9-11-28(12-10-27)15-7-5-14(24)6-8-15/h2-8,25H,9-13H2,1H3,(H,26,29)
InChIKeyYBOJJWUGPSXELA-UHFFFAOYSA-N
XLogP3.51
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.89
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

methyl 4-chloro-3-[[2-(2,6-dimethylmorpholin-4-yl)acetyl]amino]-1H-indole-2-carboxylate
CID 3315101
methyl 3-[[2-[4-(2-fluorophenyl)piperazin-1-yl]acetyl]amino]-4-methyl-1H-indole-2-carboxylate
CID 2042049
methyl 4-methoxy-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-1H-indole-2-carboxylate
CID 2004173
methyl 4-chloro-3-[[2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]acetyl]amino]-1H-indole-2-carboxylate
CID 7562282
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 3-[[2-(azepan-1-yl)acetyl]amino]-1H-indole-2-carboxylate
CID 658228
methyl 4-chloro-3-[[2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]acetyl]amino]-1H-indole-2-carboxylate
CID 2023671
methyl 3-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-1H-indole-2-carboxylate
CID 56689811
N-(2,5-dichlorophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 7949022
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
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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate?
The IUPAC name of methyl 4-chloro-3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate (CID 1392405) is methyl 4-chloro-3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 4-chloro-3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate?
The canonical SMILES for methyl 4-chloro-3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate is COC(=O)c1[nH]c2cccc(Cl)c2c1NC(=O)CN1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of methyl 4-chloro-3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate?
The InChIKey is YBOJJWUGPSXELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O3/c1-31-22(30)21-20(19-16(23)3-2-4-17(19)25-21)26-18(29)13-27-9-11-28(12-10-27)15-7-5-14(24)6-8-15/h2-8,25H,9-13H2,1H3,(H,26,29).
What are the key properties of methyl 4-chloro-3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate?
methyl 4-chloro-3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate has a molecular weight of 444.89 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate is sourced from PubChem (CID 1392405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).