methyl 1-[1-[2-(7-ethyl-1H-indol-3-yl)acetyl]piperidin-3-yl]triazole-4-carboxylate

C21H25N5O3 — CID 166214417

IUPACmethyl 1-[1-[2-(7-ethyl-1H-indol-3-yl)acetyl]piperidin-3-yl]triazole-4-carboxylate
SMILESCCc1cccc2c(CC(=O)N3CCCC(n4cc(C(=O)OC)nn4)C3)c[nH]c12
InChIInChI=1S/C21H25N5O3/c1-3-14-6-4-8-17-15(11-22-20(14)17)10-19(27)25-9-5-7-16(12-25)26-13-18(23-24-26)21(28)29-2/h4,6,8,11,13,16,22H,3,5,7,9-10,12H2,1-2H3
InChIKeyNWMYTNLIJVAOJH-UHFFFAOYSA-N
MW395.46 g/mol
LogP2.51
Rot. Bonds5

About methyl 1-[1-[2-(7-ethyl-1H-indol-3-yl)acetyl]piperidin-3-yl]triazole-4-carboxylate

methyl 1-[1-[2-(7-ethyl-1H-indol-3-yl)acetyl]piperidin-3-yl]triazole-4-carboxylate (PubChem CID 166214417) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is methyl 1-[1-[2-(7-ethyl-1H-indol-3-yl)acetyl]piperidin-3-yl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[1-[2-(7-ethyl-1H-indol-3-yl)acetyl]piperidin-3-yl]triazole-4-carboxylate
PubChem CID166214417
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Namemethyl 1-[1-[2-(7-ethyl-1H-indol-3-yl)acetyl]piperidin-3-yl]triazole-4-carboxylate
SMILESCCc1cccc2c(CC(=O)N3CCCC(n4cc(C(=O)OC)nn4)C3)c[nH]c12
InChIInChI=1S/C21H25N5O3/c1-3-14-6-4-8-17-15(11-22-20(14)17)10-19(27)25-9-5-7-16(12-25)26-13-18(23-24-26)21(28)29-2/h4,6,8,11,13,16,22H,3,5,7,9-10,12H2,1-2H3
InChIKeyNWMYTNLIJVAOJH-UHFFFAOYSA-N
XLogP2.51
TPSA93.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-[1-[3-(2,3-dichlorophenyl)propanoyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 75522652
methyl 1-[(3R)-1-[(2-fluoro-3-methoxyphenyl)methyl]piperidin-3-yl]triazole-4-carboxylate
CID 124874715
2-(1H-indol-3-yl)-1-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]ethanone
CID 95712165
(2S)-4-[2-(7-ethyl-1H-indol-3-yl)acetyl]morpholine-2-carboxylic acid
CID 124684080
methyl 1-[1-(3-methyl-2-nitrobenzoyl)piperidin-3-yl]triazole-4-carboxylate
CID 75457102
methyl 1-cyclohexyltriazole-4-carboxylate
CID 103689291
1-[1-[2-(4-chlorophenyl)acetyl]piperidin-3-yl]-N-(2-methoxyethyl)triazole-4-carboxamide
CID 45250926
3-(7-methyl-1H-indol-3-yl)-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
CID 95776604
1-[(3R)-1-[2-(4-chlorophenyl)acetyl]piperidin-3-yl]-N-(2-methoxyethyl)triazole-4-carboxamide
CID 26398605
1-(azepan-1-yl)-2-(7-methoxy-1H-indol-3-yl)ethanone
CID 110856311
(3R)-N-methyl-1-[2-(7-methyl-1H-indol-3-yl)acetyl]piperidine-3-sulfonamide
CID 97216029
2-(7-ethyl-1H-indol-3-yl)-1-[6-(methoxymethyl)-2,2-dimethylmorpholin-4-yl]ethanone
CID 128969518

Frequently Asked Questions

What is the IUPAC name of methyl 1-[1-[2-(7-ethyl-1H-indol-3-yl)acetyl]piperidin-3-yl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[1-[2-(7-ethyl-1H-indol-3-yl)acetyl]piperidin-3-yl]triazole-4-carboxylate (CID 166214417) is methyl 1-[1-[2-(7-ethyl-1H-indol-3-yl)acetyl]piperidin-3-yl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[1-[2-(7-ethyl-1H-indol-3-yl)acetyl]piperidin-3-yl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[1-[2-(7-ethyl-1H-indol-3-yl)acetyl]piperidin-3-yl]triazole-4-carboxylate is CCc1cccc2c(CC(=O)N3CCCC(n4cc(C(=O)OC)nn4)C3)c[nH]c12.
What is the InChIKey of methyl 1-[1-[2-(7-ethyl-1H-indol-3-yl)acetyl]piperidin-3-yl]triazole-4-carboxylate?
The InChIKey is NWMYTNLIJVAOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-3-14-6-4-8-17-15(11-22-20(14)17)10-19(27)25-9-5-7-16(12-25)26-13-18(23-24-26)21(28)29-2/h4,6,8,11,13,16,22H,3,5,7,9-10,12H2,1-2H3.
What are the key properties of methyl 1-[1-[2-(7-ethyl-1H-indol-3-yl)acetyl]piperidin-3-yl]triazole-4-carboxylate?
methyl 1-[1-[2-(7-ethyl-1H-indol-3-yl)acetyl]piperidin-3-yl]triazole-4-carboxylate has a molecular weight of 395.46 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[1-[2-(7-ethyl-1H-indol-3-yl)acetyl]piperidin-3-yl]triazole-4-carboxylate is sourced from PubChem (CID 166214417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).