1-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-2-(1H-indol-3-yl)ethanone

C20H22N4O2 — CID 129355491

IUPAC1-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-2-(1H-indol-3-yl)ethanone
SMILESCc1cc(C)nc(O[C@@H]2CCN(C(=O)Cc3c[nH]c4ccccc34)C2)n1
InChIInChI=1S/C20H22N4O2/c1-13-9-14(2)23-20(22-13)26-16-7-8-24(12-16)19(25)10-15-11-21-18-6-4-3-5-17(15)18/h3-6,9,11,16,21H,7-8,10,12H2,1-2H3/t16-/m1/s1
InChIKeyJHFKDTKPPWGVHF-MRXNPFEDSA-N
MW350.42 g/mol
LogP2.80
Rot. Bonds4

About 1-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-2-(1H-indol-3-yl)ethanone

1-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-2-(1H-indol-3-yl)ethanone (PubChem CID 129355491) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 1-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-2-(1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name1-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-2-(1H-indol-3-yl)ethanone
PubChem CID129355491
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name1-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-2-(1H-indol-3-yl)ethanone
SMILESCc1cc(C)nc(O[C@@H]2CCN(C(=O)Cc3c[nH]c4ccccc34)C2)n1
InChIInChI=1S/C20H22N4O2/c1-13-9-14(2)23-20(22-13)26-16-7-8-24(12-16)19(25)10-15-11-21-18-6-4-3-5-17(15)18/h3-6,9,11,16,21H,7-8,10,12H2,1-2H3/t16-/m1/s1
InChIKeyJHFKDTKPPWGVHF-MRXNPFEDSA-N
XLogP2.80
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1H-indol-3-yl)-1-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]ethanone
CID 122261208
1-[(3S)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 124977730
3-(benzenesulfonyl)-1-[(3S)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]propan-1-one
CID 129356082
1-[3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone
CID 119100333
1-[3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-2-phenylmethoxyethanone
CID 121017591
2-(1H-indol-3-yl)-1-(3-pyrazin-2-yloxypiperidin-1-yl)ethanone
CID 91627845
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]ethanone
CID 129356021
1-(3,4-dimethylpyrrolidin-1-yl)-2-(1H-indol-3-yl)ethanone
CID 79036611
1-(3,4-dihydroxypyrrolidin-1-yl)-2-(1H-indol-3-yl)ethanone
CID 106671580
4-(1H-indol-3-yl)-1-(3-methoxypyrrolidin-1-yl)butan-1-one
CID 103536932
2-(1H-indol-3-yl)-1-(4-methylazepan-1-yl)ethanone
CID 62047169
1-[4-(aminomethyl)piperidin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 28706781

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-2-(1H-indol-3-yl)ethanone?
The IUPAC name of 1-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-2-(1H-indol-3-yl)ethanone (CID 129355491) is 1-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-2-(1H-indol-3-yl)ethanone.
What is the SMILES notation for 1-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-2-(1H-indol-3-yl)ethanone?
The canonical SMILES for 1-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-2-(1H-indol-3-yl)ethanone is Cc1cc(C)nc(O[C@@H]2CCN(C(=O)Cc3c[nH]c4ccccc34)C2)n1.
What is the InChIKey of 1-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-2-(1H-indol-3-yl)ethanone?
The InChIKey is JHFKDTKPPWGVHF-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-13-9-14(2)23-20(22-13)26-16-7-8-24(12-16)19(25)10-15-11-21-18-6-4-3-5-17(15)18/h3-6,9,11,16,21H,7-8,10,12H2,1-2H3/t16-/m1/s1.
What are the key properties of 1-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-2-(1H-indol-3-yl)ethanone?
1-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-2-(1H-indol-3-yl)ethanone has a molecular weight of 350.42 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-2-(1H-indol-3-yl)ethanone is sourced from PubChem (CID 129355491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).