3-[1,3-benzodioxol-5-yl-(4-benzylpiperidin-1-yl)methyl]-2-methyl-1H-indole

C29H30N2O2 — CID 23878995

IUPAC3-[1,3-benzodioxol-5-yl-(4-benzylpiperidin-1-yl)methyl]-2-methyl-1H-indole
SMILESCc1[nH]c2ccccc2c1C(c1ccc2c(c1)OCO2)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C29H30N2O2/c1-20-28(24-9-5-6-10-25(24)30-20)29(23-11-12-26-27(18-23)33-19-32-26)31-15-13-22(14-16-31)17-21-7-3-2-4-8-21/h2-12,18,22,29-30H,13-17,19H2,1H3
InChIKeyGEVLIWVUPRMSOW-UHFFFAOYSA-N
MW438.57 g/mol
LogP6.25
Rot. Bonds5

About 3-[1,3-benzodioxol-5-yl-(4-benzylpiperidin-1-yl)methyl]-2-methyl-1H-indole

3-[1,3-benzodioxol-5-yl-(4-benzylpiperidin-1-yl)methyl]-2-methyl-1H-indole (PubChem CID 23878995) has the molecular formula C29H30N2O2 and a molecular weight of 438.57 g/mol. Its IUPAC name is 3-[1,3-benzodioxol-5-yl-(4-benzylpiperidin-1-yl)methyl]-2-methyl-1H-indole.

Molecular Properties

Compound Name3-[1,3-benzodioxol-5-yl-(4-benzylpiperidin-1-yl)methyl]-2-methyl-1H-indole
PubChem CID23878995
Molecular FormulaC29H30N2O2
Molecular Weight438.57 g/mol
Exact Mass438.23
IUPAC Name3-[1,3-benzodioxol-5-yl-(4-benzylpiperidin-1-yl)methyl]-2-methyl-1H-indole
SMILESCc1[nH]c2ccccc2c1C(c1ccc2c(c1)OCO2)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C29H30N2O2/c1-20-28(24-9-5-6-10-25(24)30-20)29(23-11-12-26-27(18-23)33-19-32-26)31-15-13-22(14-16-31)17-21-7-3-2-4-8-21/h2-12,18,22,29-30H,13-17,19H2,1H3
InChIKeyGEVLIWVUPRMSOW-UHFFFAOYSA-N
XLogP6.25
TPSA37.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.57
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-benzylpiperidin-1-yl)acetamide
CID 8904535
2-methyl-3-[(R)-pyridin-4-yl(pyrrolidin-1-yl)methyl]-1H-indole
CID 830462
N-[(R)-1,3-benzodioxol-5-yl-(2-methyl-1H-indol-3-yl)methyl]-1,3-thiazol-2-amine
CID 1185898
ethyl 4-[[1,3-benzodioxol-5-yl-(2-methyl-1H-indol-3-yl)methyl]amino]benzoate
CID 23819263
3-[(1S)-1-(1,3-benzodioxol-5-yl)-2-nitroethyl]-2-(4-methylphenyl)-1H-indole
CID 1226521
4-benzyl-1-propan-2-ylpiperidine
CID 22959492
4-[(S)-(2-methyl-1H-indol-3-yl)-thiophen-2-ylmethyl]morpholine
CID 696739
3-[1-(1,3-benzodioxol-5-ylsulfonyl)piperidin-4-yl]-2-methyl-1H-indole
CID 113087351
1-[1,3-benzodioxol-5-yl-(4-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 5022340
1-[1,3-benzodioxol-5-yl-(4-ethylphenyl)methyl]piperidine-4-carboxylic acid
CID 4216730
1-(1,3-benzodioxol-5-yl)-3-phenylpropan-1-ol
CID 18972190
1-[1,3-benzodioxol-5-yl-(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid
CID 3921355

Frequently Asked Questions

What is the IUPAC name of 3-[1,3-benzodioxol-5-yl-(4-benzylpiperidin-1-yl)methyl]-2-methyl-1H-indole?
The IUPAC name of 3-[1,3-benzodioxol-5-yl-(4-benzylpiperidin-1-yl)methyl]-2-methyl-1H-indole (CID 23878995) is 3-[1,3-benzodioxol-5-yl-(4-benzylpiperidin-1-yl)methyl]-2-methyl-1H-indole.
What is the SMILES notation for 3-[1,3-benzodioxol-5-yl-(4-benzylpiperidin-1-yl)methyl]-2-methyl-1H-indole?
The canonical SMILES for 3-[1,3-benzodioxol-5-yl-(4-benzylpiperidin-1-yl)methyl]-2-methyl-1H-indole is Cc1[nH]c2ccccc2c1C(c1ccc2c(c1)OCO2)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 3-[1,3-benzodioxol-5-yl-(4-benzylpiperidin-1-yl)methyl]-2-methyl-1H-indole?
The InChIKey is GEVLIWVUPRMSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O2/c1-20-28(24-9-5-6-10-25(24)30-20)29(23-11-12-26-27(18-23)33-19-32-26)31-15-13-22(14-16-31)17-21-7-3-2-4-8-21/h2-12,18,22,29-30H,13-17,19H2,1H3.
What are the key properties of 3-[1,3-benzodioxol-5-yl-(4-benzylpiperidin-1-yl)methyl]-2-methyl-1H-indole?
3-[1,3-benzodioxol-5-yl-(4-benzylpiperidin-1-yl)methyl]-2-methyl-1H-indole has a molecular weight of 438.57 g/mol, XLogP of 6.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,3-benzodioxol-5-yl-(4-benzylpiperidin-1-yl)methyl]-2-methyl-1H-indole is sourced from PubChem (CID 23878995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).