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

C23H25FN4O3 — CID 2042049

IUPACmethyl 3-[[2-[4-(2-fluorophenyl)piperazin-1-yl]acetyl]amino]-4-methyl-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2cccc(C)c2c1NC(=O)CN1CCN(c2ccccc2F)CC1
InChIInChI=1S/C23H25FN4O3/c1-15-6-5-8-17-20(15)21(22(25-17)23(30)31-2)26-19(29)14-27-10-12-28(13-11-27)18-9-4-3-7-16(18)24/h3-9,25H,10-14H2,1-2H3,(H,26,29)
InChIKeyWBSVBJCALKYNOQ-UHFFFAOYSA-N
MW424.48 g/mol
LogP3.16
Rot. Bonds5

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

methyl 3-[[2-[4-(2-fluorophenyl)piperazin-1-yl]acetyl]amino]-4-methyl-1H-indole-2-carboxylate (PubChem CID 2042049) has the molecular formula C23H25FN4O3 and a molecular weight of 424.48 g/mol. Its IUPAC name is methyl 3-[[2-[4-(2-fluorophenyl)piperazin-1-yl]acetyl]amino]-4-methyl-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-[4-(2-fluorophenyl)piperazin-1-yl]acetyl]amino]-4-methyl-1H-indole-2-carboxylate
PubChem CID2042049
Molecular FormulaC23H25FN4O3
Molecular Weight424.48 g/mol
Exact Mass424.19
IUPAC Namemethyl 3-[[2-[4-(2-fluorophenyl)piperazin-1-yl]acetyl]amino]-4-methyl-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2cccc(C)c2c1NC(=O)CN1CCN(c2ccccc2F)CC1
InChIInChI=1S/C23H25FN4O3/c1-15-6-5-8-17-20(15)21(22(25-17)23(30)31-2)26-19(29)14-27-10-12-28(13-11-27)18-9-4-3-7-16(18)24/h3-9,25H,10-14H2,1-2H3,(H,26,29)
InChIKeyWBSVBJCALKYNOQ-UHFFFAOYSA-N
XLogP3.16
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[2-[4-(2-fluorophenyl)piperazin-1-yl]acetyl]amino]-4-methyl-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
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
N-(2,6-difluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]acetamide
CID 27150835
methyl 3-[[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]acetyl]amino]-4-methyl-1H-indole-2-carboxylate
CID 7714437
methyl 4-methoxy-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-1H-indole-2-carboxylate
CID 2004173
methyl 4-methyl-3-[[2-(2-methylpiperidin-1-yl)acetyl]amino]-1H-indole-2-carboxylate
CID 4663468
methyl 3-[[2-[4-(2-fluorophenyl)piperazin-1-yl]acetyl]amino]benzoate
CID 31628376
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
2-[4-(2-fluorophenyl)piperazin-1-yl]-N-naphthalen-1-ylacetamide
CID 1439401

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[4-(2-fluorophenyl)piperazin-1-yl]acetyl]amino]-4-methyl-1H-indole-2-carboxylate?
The IUPAC name of methyl 3-[[2-[4-(2-fluorophenyl)piperazin-1-yl]acetyl]amino]-4-methyl-1H-indole-2-carboxylate (CID 2042049) is methyl 3-[[2-[4-(2-fluorophenyl)piperazin-1-yl]acetyl]amino]-4-methyl-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-[4-(2-fluorophenyl)piperazin-1-yl]acetyl]amino]-4-methyl-1H-indole-2-carboxylate?
The canonical SMILES for methyl 3-[[2-[4-(2-fluorophenyl)piperazin-1-yl]acetyl]amino]-4-methyl-1H-indole-2-carboxylate is COC(=O)c1[nH]c2cccc(C)c2c1NC(=O)CN1CCN(c2ccccc2F)CC1.
What is the InChIKey of methyl 3-[[2-[4-(2-fluorophenyl)piperazin-1-yl]acetyl]amino]-4-methyl-1H-indole-2-carboxylate?
The InChIKey is WBSVBJCALKYNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O3/c1-15-6-5-8-17-20(15)21(22(25-17)23(30)31-2)26-19(29)14-27-10-12-28(13-11-27)18-9-4-3-7-16(18)24/h3-9,25H,10-14H2,1-2H3,(H,26,29).
What are the key properties of methyl 3-[[2-[4-(2-fluorophenyl)piperazin-1-yl]acetyl]amino]-4-methyl-1H-indole-2-carboxylate?
methyl 3-[[2-[4-(2-fluorophenyl)piperazin-1-yl]acetyl]amino]-4-methyl-1H-indole-2-carboxylate has a molecular weight of 424.48 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[4-(2-fluorophenyl)piperazin-1-yl]acetyl]amino]-4-methyl-1H-indole-2-carboxylate is sourced from PubChem (CID 2042049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).