(2S)-1-[2-[2-(1H-indol-3-yl)ethyl]-4-methyl-1,3-oxazol-5-yl]pyrrolidine-2-carbonitrile

C19H20N4O — CID 169260023

IUPAC(2S)-1-[2-[2-(1H-indol-3-yl)ethyl]-4-methyl-1,3-oxazol-5-yl]pyrrolidine-2-carbonitrile
SMILESCc1nc(CCc2c[nH]c3ccccc23)oc1N1CCC[C@H]1C#N
InChIInChI=1S/C19H20N4O/c1-13-19(23-10-4-5-15(23)11-20)24-18(22-13)9-8-14-12-21-17-7-3-2-6-16(14)17/h2-3,6-7,12,15,21H,4-5,8-10H2,1H3/t15-/m0/s1
InChIKeySAMBHWPQAYBLPU-HNNXBMFYSA-N
MW320.40 g/mol
LogP3.74
Rot. Bonds4

About (2S)-1-[2-[2-(1H-indol-3-yl)ethyl]-4-methyl-1,3-oxazol-5-yl]pyrrolidine-2-carbonitrile

(2S)-1-[2-[2-(1H-indol-3-yl)ethyl]-4-methyl-1,3-oxazol-5-yl]pyrrolidine-2-carbonitrile (PubChem CID 169260023) has the molecular formula C19H20N4O and a molecular weight of 320.40 g/mol. Its IUPAC name is (2S)-1-[2-[2-(1H-indol-3-yl)ethyl]-4-methyl-1,3-oxazol-5-yl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[2-[2-(1H-indol-3-yl)ethyl]-4-methyl-1,3-oxazol-5-yl]pyrrolidine-2-carbonitrile
PubChem CID169260023
Molecular FormulaC19H20N4O
Molecular Weight320.40 g/mol
Exact Mass320.16
IUPAC Name(2S)-1-[2-[2-(1H-indol-3-yl)ethyl]-4-methyl-1,3-oxazol-5-yl]pyrrolidine-2-carbonitrile
SMILESCc1nc(CCc2c[nH]c3ccccc23)oc1N1CCC[C@H]1C#N
InChIInChI=1S/C19H20N4O/c1-13-19(23-10-4-5-15(23)11-20)24-18(22-13)9-8-14-12-21-17-7-3-2-6-16(14)17/h2-3,6-7,12,15,21H,4-5,8-10H2,1H3/t15-/m0/s1
InChIKeySAMBHWPQAYBLPU-HNNXBMFYSA-N
XLogP3.74
TPSA68.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2-carbonitrile
CID 171079929
5-(2-cyanopyrrolidin-1-yl)-2-(3-phenylpropyl)-1,3-oxazole-4-carbonitrile
CID 169259964
(2R)-1-[2-(1H-indol-3-yl)ethyl]-4-propyl-3,6-dihydro-2H-pyridine-2-carbonitrile
CID 76764287
3-(1H-indol-3-yl)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]propan-1-one
CID 50980068
5-[2-(1H-indol-3-yl)ethyl]-3H-1,3,4-oxadiazole-2-thione
CID 86272987
3-[2-(1H-indol-3-yl)ethyl]-1,4,2-dioxazol-5-one
CID 139312081
2-(1H-indol-3-yl)-N-(piperidin-2-ylmethyl)ethanamine
CID 106632947
3-(1H-indol-3-yl)-2-methyl-2-piperidin-1-ylpropanenitrile
CID 84751976
3-(2-pyrrolidin-1-ylethyl)-1H-indole
CID 26393
1-[2-(1H-indol-3-yl)ethyl]piperidin-3-ol
CID 3054781
1-[1-[2-(1H-indol-3-yl)ethyl]piperidin-4-yl]pyrrolidin-2-one
CID 56872329
N-[[1-(1H-indol-3-ylmethyl)piperidin-3-yl]methyl]propan-2-amine
CID 63240913

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[2-(1H-indol-3-yl)ethyl]-4-methyl-1,3-oxazol-5-yl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[2-[2-(1H-indol-3-yl)ethyl]-4-methyl-1,3-oxazol-5-yl]pyrrolidine-2-carbonitrile (CID 169260023) is (2S)-1-[2-[2-(1H-indol-3-yl)ethyl]-4-methyl-1,3-oxazol-5-yl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[2-[2-(1H-indol-3-yl)ethyl]-4-methyl-1,3-oxazol-5-yl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[2-[2-(1H-indol-3-yl)ethyl]-4-methyl-1,3-oxazol-5-yl]pyrrolidine-2-carbonitrile is Cc1nc(CCc2c[nH]c3ccccc23)oc1N1CCC[C@H]1C#N.
What is the InChIKey of (2S)-1-[2-[2-(1H-indol-3-yl)ethyl]-4-methyl-1,3-oxazol-5-yl]pyrrolidine-2-carbonitrile?
The InChIKey is SAMBHWPQAYBLPU-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H20N4O/c1-13-19(23-10-4-5-15(23)11-20)24-18(22-13)9-8-14-12-21-17-7-3-2-6-16(14)17/h2-3,6-7,12,15,21H,4-5,8-10H2,1H3/t15-/m0/s1.
What are the key properties of (2S)-1-[2-[2-(1H-indol-3-yl)ethyl]-4-methyl-1,3-oxazol-5-yl]pyrrolidine-2-carbonitrile?
(2S)-1-[2-[2-(1H-indol-3-yl)ethyl]-4-methyl-1,3-oxazol-5-yl]pyrrolidine-2-carbonitrile has a molecular weight of 320.40 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[2-(1H-indol-3-yl)ethyl]-4-methyl-1,3-oxazol-5-yl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 169260023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).