3-[[4-[[4-(methoxymethyl)triazol-1-yl]methyl]piperidin-1-yl]methyl]-2-methyl-1H-indole

C20H27N5O — CID 29025077

IUPAC3-[[4-[[4-(methoxymethyl)triazol-1-yl]methyl]piperidin-1-yl]methyl]-2-methyl-1H-indole
SMILESCOCc1cn(CC2CCN(Cc3c(C)[nH]c4ccccc34)CC2)nn1
InChIInChI=1S/C20H27N5O/c1-15-19(18-5-3-4-6-20(18)21-15)13-24-9-7-16(8-10-24)11-25-12-17(14-26-2)22-23-25/h3-6,12,16,21H,7-11,13-14H2,1-2H3
InChIKeyZBONGJYBSUBURQ-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.13
Rot. Bonds6

About 3-[[4-[[4-(methoxymethyl)triazol-1-yl]methyl]piperidin-1-yl]methyl]-2-methyl-1H-indole

3-[[4-[[4-(methoxymethyl)triazol-1-yl]methyl]piperidin-1-yl]methyl]-2-methyl-1H-indole (PubChem CID 29025077) has the molecular formula C20H27N5O and a molecular weight of 353.47 g/mol. Its IUPAC name is 3-[[4-[[4-(methoxymethyl)triazol-1-yl]methyl]piperidin-1-yl]methyl]-2-methyl-1H-indole.

Molecular Properties

Compound Name3-[[4-[[4-(methoxymethyl)triazol-1-yl]methyl]piperidin-1-yl]methyl]-2-methyl-1H-indole
PubChem CID29025077
Molecular FormulaC20H27N5O
Molecular Weight353.47 g/mol
Exact Mass353.22
IUPAC Name3-[[4-[[4-(methoxymethyl)triazol-1-yl]methyl]piperidin-1-yl]methyl]-2-methyl-1H-indole
SMILESCOCc1cn(CC2CCN(Cc3c(C)[nH]c4ccccc34)CC2)nn1
InChIInChI=1S/C20H27N5O/c1-15-19(18-5-3-4-6-20(18)21-15)13-24-9-7-16(8-10-24)11-25-12-17(14-26-2)22-23-25/h3-6,12,16,21H,7-11,13-14H2,1-2H3
InChIKeyZBONGJYBSUBURQ-UHFFFAOYSA-N
XLogP3.13
TPSA58.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-(methoxymethyl)triazol-1-yl]methyl]piperidin-1-yl]methyl]-2-methyl-1H-indole?
The IUPAC name of 3-[[4-[[4-(methoxymethyl)triazol-1-yl]methyl]piperidin-1-yl]methyl]-2-methyl-1H-indole (CID 29025077) is 3-[[4-[[4-(methoxymethyl)triazol-1-yl]methyl]piperidin-1-yl]methyl]-2-methyl-1H-indole.
What is the SMILES notation for 3-[[4-[[4-(methoxymethyl)triazol-1-yl]methyl]piperidin-1-yl]methyl]-2-methyl-1H-indole?
The canonical SMILES for 3-[[4-[[4-(methoxymethyl)triazol-1-yl]methyl]piperidin-1-yl]methyl]-2-methyl-1H-indole is COCc1cn(CC2CCN(Cc3c(C)[nH]c4ccccc34)CC2)nn1.
What is the InChIKey of 3-[[4-[[4-(methoxymethyl)triazol-1-yl]methyl]piperidin-1-yl]methyl]-2-methyl-1H-indole?
The InChIKey is ZBONGJYBSUBURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O/c1-15-19(18-5-3-4-6-20(18)21-15)13-24-9-7-16(8-10-24)11-25-12-17(14-26-2)22-23-25/h3-6,12,16,21H,7-11,13-14H2,1-2H3.
What are the key properties of 3-[[4-[[4-(methoxymethyl)triazol-1-yl]methyl]piperidin-1-yl]methyl]-2-methyl-1H-indole?
3-[[4-[[4-(methoxymethyl)triazol-1-yl]methyl]piperidin-1-yl]methyl]-2-methyl-1H-indole has a molecular weight of 353.47 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[4-(methoxymethyl)triazol-1-yl]methyl]piperidin-1-yl]methyl]-2-methyl-1H-indole is sourced from PubChem (CID 29025077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).