5-(1-benzylpyrrolidin-3-yl)-3-[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indol-5-yl]-1,2,4-oxadiazole

C31H32N4O3 — CID 154640026

IUPAC5-(1-benzylpyrrolidin-3-yl)-3-[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indol-5-yl]-1,2,4-oxadiazole
SMILESCCc1c(-c2ccc(OC)c(OC)c2)[nH]c2ccc(-c3noc(C4CCN(Cc5ccccc5)C4)n3)cc12
InChIInChI=1S/C31H32N4O3/c1-4-24-25-16-22(10-12-26(25)32-29(24)21-11-13-27(36-2)28(17-21)37-3)30-33-31(38-34-30)23-14-15-35(19-23)18-20-8-6-5-7-9-20/h5-13,16-17,23,32H,4,14-15,18-19H2,1-3H3
InChIKeyMWDXSLUQELZNQR-UHFFFAOYSA-N
MW508.62 g/mol
LogP6.45
Rot. Bonds8

About 5-(1-benzylpyrrolidin-3-yl)-3-[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indol-5-yl]-1,2,4-oxadiazole

5-(1-benzylpyrrolidin-3-yl)-3-[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indol-5-yl]-1,2,4-oxadiazole (PubChem CID 154640026) has the molecular formula C31H32N4O3 and a molecular weight of 508.62 g/mol. Its IUPAC name is 5-(1-benzylpyrrolidin-3-yl)-3-[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indol-5-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(1-benzylpyrrolidin-3-yl)-3-[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indol-5-yl]-1,2,4-oxadiazole
PubChem CID154640026
Molecular FormulaC31H32N4O3
Molecular Weight508.62 g/mol
Exact Mass508.25
IUPAC Name5-(1-benzylpyrrolidin-3-yl)-3-[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indol-5-yl]-1,2,4-oxadiazole
SMILESCCc1c(-c2ccc(OC)c(OC)c2)[nH]c2ccc(-c3noc(C4CCN(Cc5ccccc5)C4)n3)cc12
InChIInChI=1S/C31H32N4O3/c1-4-24-25-16-22(10-12-26(25)32-29(24)21-11-13-27(36-2)28(17-21)37-3)30-33-31(38-34-30)23-14-15-35(19-23)18-20-8-6-5-7-9-20/h5-13,16-17,23,32H,4,14-15,18-19H2,1-3H3
InChIKeyMWDXSLUQELZNQR-UHFFFAOYSA-N
XLogP6.45
TPSA76.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.62
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3,4-dimethoxyphenyl)-3-ethyl-5-[1-[1-[(5-phenylthiophen-2-yl)methyl]piperidin-4-yl]piperidin-4-yl]-1H-indole
CID 134230262
5-[(3S)-1-benzylpyrrolidin-3-yl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 95849667
5-[(3S)-1-benzylpyrrolidin-3-yl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 95849653
3-benzyl-7-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
CID 75974295
3-(3-methoxyphenyl)-5-[(3R)-1-(2-phenylethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 95829995
5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 27444747
1-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one
CID 134478036
5-[1-(2-chloropiperidin-1-yl)piperidin-4-yl]-2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indole
CID 175223781
5-cyclohexyl-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 957265
1-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4-phenylbutane-1,4-dione
CID 146948181
5-[(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 95830030
3-(4-methylphenyl)-5-[(3S)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 95830116

Frequently Asked Questions

What is the IUPAC name of 5-(1-benzylpyrrolidin-3-yl)-3-[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indol-5-yl]-1,2,4-oxadiazole?
The IUPAC name of 5-(1-benzylpyrrolidin-3-yl)-3-[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indol-5-yl]-1,2,4-oxadiazole (CID 154640026) is 5-(1-benzylpyrrolidin-3-yl)-3-[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indol-5-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(1-benzylpyrrolidin-3-yl)-3-[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indol-5-yl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(1-benzylpyrrolidin-3-yl)-3-[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indol-5-yl]-1,2,4-oxadiazole is CCc1c(-c2ccc(OC)c(OC)c2)[nH]c2ccc(-c3noc(C4CCN(Cc5ccccc5)C4)n3)cc12.
What is the InChIKey of 5-(1-benzylpyrrolidin-3-yl)-3-[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indol-5-yl]-1,2,4-oxadiazole?
The InChIKey is MWDXSLUQELZNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O3/c1-4-24-25-16-22(10-12-26(25)32-29(24)21-11-13-27(36-2)28(17-21)37-3)30-33-31(38-34-30)23-14-15-35(19-23)18-20-8-6-5-7-9-20/h5-13,16-17,23,32H,4,14-15,18-19H2,1-3H3.
What are the key properties of 5-(1-benzylpyrrolidin-3-yl)-3-[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indol-5-yl]-1,2,4-oxadiazole?
5-(1-benzylpyrrolidin-3-yl)-3-[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indol-5-yl]-1,2,4-oxadiazole has a molecular weight of 508.62 g/mol, XLogP of 6.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzylpyrrolidin-3-yl)-3-[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indol-5-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 154640026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).