1-[2-[(5-methoxy-2-methyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone

C21H24N2O2S — CID 84580204

IUPAC1-[2-[(5-methoxy-2-methyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone
SMILESCOc1ccc2[nH]c(C)c(CC3CCCN3C(=O)Cc3cccs3)c2c1
InChIInChI=1S/C21H24N2O2S/c1-14-18(19-12-16(25-2)7-8-20(19)22-14)11-15-5-3-9-23(15)21(24)13-17-6-4-10-26-17/h4,6-8,10,12,15,22H,3,5,9,11,13H2,1-2H3
InChIKeyOPSPBGWFAUVDHO-UHFFFAOYSA-N
MW368.50 g/mol
LogP4.32
Rot. Bonds5

About 1-[2-[(5-methoxy-2-methyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone

1-[2-[(5-methoxy-2-methyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone (PubChem CID 84580204) has the molecular formula C21H24N2O2S and a molecular weight of 368.50 g/mol. Its IUPAC name is 1-[2-[(5-methoxy-2-methyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[2-[(5-methoxy-2-methyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone
PubChem CID84580204
Molecular FormulaC21H24N2O2S
Molecular Weight368.50 g/mol
Exact Mass368.16
IUPAC Name1-[2-[(5-methoxy-2-methyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone
SMILESCOc1ccc2[nH]c(C)c(CC3CCCN3C(=O)Cc3cccs3)c2c1
InChIInChI=1S/C21H24N2O2S/c1-14-18(19-12-16(25-2)7-8-20(19)22-14)11-15-5-3-9-23(15)21(24)13-17-6-4-10-26-17/h4,6-8,10,12,15,22H,3,5,9,11,13H2,1-2H3
InChIKeyOPSPBGWFAUVDHO-UHFFFAOYSA-N
XLogP4.32
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 54.32
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

1-[2-[(5-methoxy-2-methyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 84582403
[2-[(5-methoxy-2-methyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]-(2-methoxyphenyl)methanone
CID 84580768
1-[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 110601864
1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 39086648
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 81483813
(5-methoxy-3-methyl-1H-indol-2-yl)-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 74238881
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone;hydrochloride
CID 119650884
5-methoxy-3-[[1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-1H-indole
CID 177026458
1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 95343864
1-(4-acetylpiperazin-1-yl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone
CID 113212099
2-[(5-methoxy-2-methyl-1H-indol-3-yl)methyl]cyclopentan-1-ol
CID 84637812
1-(4-ethylpiperazin-1-yl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone
CID 113212097

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(5-methoxy-2-methyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[2-[(5-methoxy-2-methyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone (CID 84580204) is 1-[2-[(5-methoxy-2-methyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[2-[(5-methoxy-2-methyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[2-[(5-methoxy-2-methyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone is COc1ccc2[nH]c(C)c(CC3CCCN3C(=O)Cc3cccs3)c2c1.
What is the InChIKey of 1-[2-[(5-methoxy-2-methyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone?
The InChIKey is OPSPBGWFAUVDHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2S/c1-14-18(19-12-16(25-2)7-8-20(19)22-14)11-15-5-3-9-23(15)21(24)13-17-6-4-10-26-17/h4,6-8,10,12,15,22H,3,5,9,11,13H2,1-2H3.
What are the key properties of 1-[2-[(5-methoxy-2-methyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone?
1-[2-[(5-methoxy-2-methyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone has a molecular weight of 368.50 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(5-methoxy-2-methyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 84580204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).