methyl 3-[3-(4-benzylpiperazin-1-yl)propanoylamino]-5-fluoro-1H-indole-2-carboxylate

C24H27FN4O3 — CID 4678245

IUPACmethyl 3-[3-(4-benzylpiperazin-1-yl)propanoylamino]-5-fluoro-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)CCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H27FN4O3/c1-32-24(31)23-22(19-15-18(25)7-8-20(19)26-23)27-21(30)9-10-28-11-13-29(14-12-28)16-17-5-3-2-4-6-17/h2-8,15,26H,9-14,16H2,1H3,(H,27,30)
InChIKeyFMGNENURFWVUCY-UHFFFAOYSA-N
MW438.50 g/mol
LogP3.24
Rot. Bonds7

About methyl 3-[3-(4-benzylpiperazin-1-yl)propanoylamino]-5-fluoro-1H-indole-2-carboxylate

methyl 3-[3-(4-benzylpiperazin-1-yl)propanoylamino]-5-fluoro-1H-indole-2-carboxylate (PubChem CID 4678245) has the molecular formula C24H27FN4O3 and a molecular weight of 438.50 g/mol. Its IUPAC name is methyl 3-[3-(4-benzylpiperazin-1-yl)propanoylamino]-5-fluoro-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-(4-benzylpiperazin-1-yl)propanoylamino]-5-fluoro-1H-indole-2-carboxylate
PubChem CID4678245
Molecular FormulaC24H27FN4O3
Molecular Weight438.50 g/mol
Exact Mass438.21
IUPAC Namemethyl 3-[3-(4-benzylpiperazin-1-yl)propanoylamino]-5-fluoro-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)CCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H27FN4O3/c1-32-24(31)23-22(19-15-18(25)7-8-20(19)26-23)27-21(30)9-10-28-11-13-29(14-12-28)16-17-5-3-2-4-6-17/h2-8,15,26H,9-14,16H2,1H3,(H,27,30)
InChIKeyFMGNENURFWVUCY-UHFFFAOYSA-N
XLogP3.24
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-1H-indole-2-carboxylate
CID 56689811
methyl 3-[(2-chloroacetyl)amino]-5-fluoro-1H-indole-2-carboxylate
CID 934562
methyl 3-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-6-methoxy-1H-indole-2-carboxylate
CID 4678285
ethyl 5-methoxy-3-[3-(4-phenylpiperazin-1-yl)propanoylamino]-1H-indole-2-carboxylate
CID 3799403
methyl 3-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate
CID 664991
methyl 3-[[2-(azepan-1-yl)acetyl]amino]-1H-indole-2-carboxylate
CID 658228
methyl 3-[3-(4-ethoxycarbonylpiperidin-1-ium-1-yl)propanoylamino]-5-fluoro-1H-indole-2-carboxylate
CID 7493911
ethyl 3-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanoylamino]-5-methoxy-1H-indole-2-carboxylate
CID 5258884
methyl 3,5-difluoro-1H-indole-2-carboxylate
CID 139034030
2-(4-benzylpiperazin-1-yl)-N-(4-fluorophenyl)acetamide
CID 847262
3-(4-benzylpiperazin-1-yl)-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 109026983
methyl 5-chloro-3-[[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate
CID 1414494

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(4-benzylpiperazin-1-yl)propanoylamino]-5-fluoro-1H-indole-2-carboxylate?
The IUPAC name of methyl 3-[3-(4-benzylpiperazin-1-yl)propanoylamino]-5-fluoro-1H-indole-2-carboxylate (CID 4678245) is methyl 3-[3-(4-benzylpiperazin-1-yl)propanoylamino]-5-fluoro-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 3-[3-(4-benzylpiperazin-1-yl)propanoylamino]-5-fluoro-1H-indole-2-carboxylate?
The canonical SMILES for methyl 3-[3-(4-benzylpiperazin-1-yl)propanoylamino]-5-fluoro-1H-indole-2-carboxylate is COC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)CCN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of methyl 3-[3-(4-benzylpiperazin-1-yl)propanoylamino]-5-fluoro-1H-indole-2-carboxylate?
The InChIKey is FMGNENURFWVUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O3/c1-32-24(31)23-22(19-15-18(25)7-8-20(19)26-23)27-21(30)9-10-28-11-13-29(14-12-28)16-17-5-3-2-4-6-17/h2-8,15,26H,9-14,16H2,1H3,(H,27,30).
What are the key properties of methyl 3-[3-(4-benzylpiperazin-1-yl)propanoylamino]-5-fluoro-1H-indole-2-carboxylate?
methyl 3-[3-(4-benzylpiperazin-1-yl)propanoylamino]-5-fluoro-1H-indole-2-carboxylate has a molecular weight of 438.50 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(4-benzylpiperazin-1-yl)propanoylamino]-5-fluoro-1H-indole-2-carboxylate is sourced from PubChem (CID 4678245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).