1-[[1-(1H-indol-3-ylmethyl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)triazole-4-carboxamide

C20H26N6O2 — CID 171141392

IUPAC1-[[1-(1H-indol-3-ylmethyl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)triazole-4-carboxamide
SMILESCOCCNC(=O)c1cn(CC2CCCN2Cc2c[nH]c3ccccc23)nn1
InChIInChI=1S/C20H26N6O2/c1-28-10-8-21-20(27)19-14-26(24-23-19)13-16-5-4-9-25(16)12-15-11-22-18-7-3-2-6-17(15)18/h2-3,6-7,11,14,16,22H,4-5,8-10,12-13H2,1H3,(H,21,27)
InChIKeyYZCOKUPSUJSBRA-UHFFFAOYSA-N
MW382.47 g/mol
LogP1.80
Rot. Bonds8

About 1-[[1-(1H-indol-3-ylmethyl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)triazole-4-carboxamide

1-[[1-(1H-indol-3-ylmethyl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)triazole-4-carboxamide (PubChem CID 171141392) has the molecular formula C20H26N6O2 and a molecular weight of 382.47 g/mol. Its IUPAC name is 1-[[1-(1H-indol-3-ylmethyl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[[1-(1H-indol-3-ylmethyl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)triazole-4-carboxamide
PubChem CID171141392
Molecular FormulaC20H26N6O2
Molecular Weight382.47 g/mol
Exact Mass382.21
IUPAC Name1-[[1-(1H-indol-3-ylmethyl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)triazole-4-carboxamide
SMILESCOCCNC(=O)c1cn(CC2CCCN2Cc2c[nH]c3ccccc23)nn1
InChIInChI=1S/C20H26N6O2/c1-28-10-8-21-20(27)19-14-26(24-23-19)13-16-5-4-9-25(16)12-15-11-22-18-7-3-2-6-17(15)18/h2-3,6-7,11,14,16,22H,4-5,8-10,12-13H2,1H3,(H,21,27)
InChIKeyYZCOKUPSUJSBRA-UHFFFAOYSA-N
XLogP1.80
TPSA88.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-1-[[1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide
CID 171144124
N-benzyl-1-[[1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide
CID 171144048
1-[[1-[2-(2-chlorophenyl)acetyl]-4-fluoropyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)triazole-4-carboxamide
CID 171145006
3-[[(2R)-2-ethylpiperidin-1-yl]methyl]-1H-indole
CID 730166
N-benzyl-1-[[1-[2-(4-ethoxyphenyl)acetyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide
CID 171144142
N-[2-(1H-indol-3-yl)ethyl]-1-methyltriazole-4-carboxamide
CID 45497188
1-[[1-[(4-chlorophenyl)methyl]pyrrolidin-2-yl]methyl]-N-cyclopentyltriazole-4-carboxamide
CID 171144200
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine;hydroiodide
CID 110996844
N-[2-(1H-indol-3-yl)ethyl]-1-(4-methoxyphenyl)triazole-4-carboxamide
CID 23610505
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-5-(1H-indol-3-ylmethyl)-1-(2-methoxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 26223827
3-(1H-indol-3-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]propanamide
CID 70159944
N-[[6-[1-(1H-indol-3-ylmethyl)pyrrolidin-2-yl]-3-pyridinyl]methyl]acetamide
CID 110094772

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(1H-indol-3-ylmethyl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)triazole-4-carboxamide?
The IUPAC name of 1-[[1-(1H-indol-3-ylmethyl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)triazole-4-carboxamide (CID 171141392) is 1-[[1-(1H-indol-3-ylmethyl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)triazole-4-carboxamide.
What is the SMILES notation for 1-[[1-(1H-indol-3-ylmethyl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)triazole-4-carboxamide?
The canonical SMILES for 1-[[1-(1H-indol-3-ylmethyl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)triazole-4-carboxamide is COCCNC(=O)c1cn(CC2CCCN2Cc2c[nH]c3ccccc23)nn1.
What is the InChIKey of 1-[[1-(1H-indol-3-ylmethyl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)triazole-4-carboxamide?
The InChIKey is YZCOKUPSUJSBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O2/c1-28-10-8-21-20(27)19-14-26(24-23-19)13-16-5-4-9-25(16)12-15-11-22-18-7-3-2-6-17(15)18/h2-3,6-7,11,14,16,22H,4-5,8-10,12-13H2,1H3,(H,21,27).
What are the key properties of 1-[[1-(1H-indol-3-ylmethyl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)triazole-4-carboxamide?
1-[[1-(1H-indol-3-ylmethyl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)triazole-4-carboxamide has a molecular weight of 382.47 g/mol, XLogP of 1.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(1H-indol-3-ylmethyl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)triazole-4-carboxamide is sourced from PubChem (CID 171141392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).