ethyl 3-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-5-methoxy-1H-indole-2-carboxylate

C26H31N3O4 — CID 3470366

IUPACethyl 3-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-5-methoxy-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C26H31N3O4/c1-3-33-26(31)25-24(21-16-20(32-2)9-10-22(21)27-25)28-23(30)17-29-13-11-19(12-14-29)15-18-7-5-4-6-8-18/h4-10,16,19,27H,3,11-15,17H2,1-2H3,(H,28,30)
InChIKeyYZTOYQSOIROUIO-UHFFFAOYSA-N
MW449.55 g/mol
LogP4.25
Rot. Bonds8

About ethyl 3-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-5-methoxy-1H-indole-2-carboxylate

ethyl 3-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-5-methoxy-1H-indole-2-carboxylate (PubChem CID 3470366) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is ethyl 3-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-5-methoxy-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-5-methoxy-1H-indole-2-carboxylate
PubChem CID3470366
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Nameethyl 3-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-5-methoxy-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C26H31N3O4/c1-3-33-26(31)25-24(21-16-20(32-2)9-10-22(21)27-25)28-23(30)17-29-13-11-19(12-14-29)15-18-7-5-4-6-8-18/h4-10,16,19,27H,3,11-15,17H2,1-2H3,(H,28,30)
InChIKeyYZTOYQSOIROUIO-UHFFFAOYSA-N
XLogP4.25
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 3-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-5-methoxy-1H-indole-2-carboxylate with MolForge

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Related Compounds

ethyl 5-ethoxy-3-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-1H-indole-2-carboxylate
CID 3900647
ethyl 5-methoxy-3-[3-(4-phenylpiperazin-1-yl)propanoylamino]-1H-indole-2-carboxylate
CID 3799403
ethyl 3-[[2-(3-ethoxycarbonylpiperidin-1-yl)acetyl]amino]-5-methoxy-1H-indole-2-carboxylate
CID 3790297
ethyl 3-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]-5-methoxy-1H-indole-2-carboxylate
CID 3343079
2-(4-benzylpiperidin-1-yl)-N-(2,4-dimethoxyphenyl)acetamide
CID 2573036
ethyl 3-(ethoxycarbonylamino)-5-methoxy-1H-indole-2-carboxylate
CID 6615701
methyl 3-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-6-methoxy-1H-indole-2-carboxylate
CID 4678285
ethyl 3-[3-(3,5-dimethylpiperidin-1-yl)propanoylamino]-5-methoxy-1H-indole-2-carboxylate
CID 3784517
ethyl 3-[(2-hydroxy-2,2-diphenylacetyl)amino]-5-methoxy-1H-indole-2-carboxylate
CID 3731101
ethyl 3-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanoylamino]-5-methoxy-1H-indole-2-carboxylate
CID 5258884
[2-[(2-ethoxycarbonyl-5-methoxy-1H-indol-3-yl)amino]-2-oxoethyl]-diethylazanium
CID 6944330
ethyl 4-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]benzoate
CID 22198151

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-5-methoxy-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-5-methoxy-1H-indole-2-carboxylate (CID 3470366) is ethyl 3-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-5-methoxy-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-5-methoxy-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-5-methoxy-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CN1CCC(Cc2ccccc2)CC1.
What is the InChIKey of ethyl 3-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-5-methoxy-1H-indole-2-carboxylate?
The InChIKey is YZTOYQSOIROUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-3-33-26(31)25-24(21-16-20(32-2)9-10-22(21)27-25)28-23(30)17-29-13-11-19(12-14-29)15-18-7-5-4-6-8-18/h4-10,16,19,27H,3,11-15,17H2,1-2H3,(H,28,30).
What are the key properties of ethyl 3-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-5-methoxy-1H-indole-2-carboxylate?
ethyl 3-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-5-methoxy-1H-indole-2-carboxylate has a molecular weight of 449.55 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-5-methoxy-1H-indole-2-carboxylate is sourced from PubChem (CID 3470366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).