3-[6-ethyl-5-(1-iodopyrrolidin-3-yl)oxypyrazin-2-yl]-1H-indole-7-carbonitrile

C19H18IN5O — CID 170365334

IUPAC3-[6-ethyl-5-(1-iodopyrrolidin-3-yl)oxypyrazin-2-yl]-1H-indole-7-carbonitrile
SMILESCCc1nc(-c2c[nH]c3c(C#N)cccc23)cnc1OC1CCN(I)C1
InChIInChI=1S/C19H18IN5O/c1-2-16-19(26-13-6-7-25(20)11-13)23-10-17(24-16)15-9-22-18-12(8-21)4-3-5-14(15)18/h3-5,9-10,13,22H,2,6-7,11H2,1H3
InChIKeyYICPOUBLPUXLGA-UHFFFAOYSA-N
MW459.29 g/mol
LogP3.86
Rot. Bonds4

About 3-[6-ethyl-5-(1-iodopyrrolidin-3-yl)oxypyrazin-2-yl]-1H-indole-7-carbonitrile

3-[6-ethyl-5-(1-iodopyrrolidin-3-yl)oxypyrazin-2-yl]-1H-indole-7-carbonitrile (PubChem CID 170365334) has the molecular formula C19H18IN5O and a molecular weight of 459.29 g/mol. Its IUPAC name is 3-[6-ethyl-5-(1-iodopyrrolidin-3-yl)oxypyrazin-2-yl]-1H-indole-7-carbonitrile.

Molecular Properties

Compound Name3-[6-ethyl-5-(1-iodopyrrolidin-3-yl)oxypyrazin-2-yl]-1H-indole-7-carbonitrile
PubChem CID170365334
Molecular FormulaC19H18IN5O
Molecular Weight459.29 g/mol
Exact Mass459.06
IUPAC Name3-[6-ethyl-5-(1-iodopyrrolidin-3-yl)oxypyrazin-2-yl]-1H-indole-7-carbonitrile
SMILESCCc1nc(-c2c[nH]c3c(C#N)cccc23)cnc1OC1CCN(I)C1
InChIInChI=1S/C19H18IN5O/c1-2-16-19(26-13-6-7-25(20)11-13)23-10-17(24-16)15-9-22-18-12(8-21)4-3-5-14(15)18/h3-5,9-10,13,22H,2,6-7,11H2,1H3
InChIKeyYICPOUBLPUXLGA-UHFFFAOYSA-N
XLogP3.86
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.29
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

[1-[[5-(7-cyano-1H-indol-3-yl)-3-methylpyrazin-2-yl]oxymethyl]cyclopropyl] hypoiodite
CID 170365417
3-[5-[[(1R,2S,4S)-7-azabicyclo[2.2.1]heptan-2-yl]oxy]-6-methylpyrazin-2-yl]-1H-indole-7-carbonitrile
CID 167350539
tert-butyl 3-[5-(7-cyano-1H-indol-3-yl)pyrazin-2-yl]oxypyrrolidine-1-carboxylate
CID 167350834
3-[5-(1-acetylpyrrolidin-3-yl)oxy-6-(trifluoromethyl)-2-pyridinyl]-1H-indole-7-carbonitrile
CID 167350931
3-(1-ethyl-6-oxopyridazin-3-yl)-1H-indole-7-carbonitrile
CID 165172486
3-[5-amino-6-(difluoromethoxy)-2-pyridinyl]-1H-indole-7-carbonitrile
CID 167350794
3-[6-methyl-5-(2H-1,3-oxazol-3-ylamino)-2-pyridinyl]-1H-indole-7-carbonitrile
CID 175417583
3-[4-amino-5-(difluoromethoxy)-2-pyridinyl]-1H-indole-7-carbonitrile
CID 167351121
2-(1-ethoxyisoquinolin-4-yl)benzonitrile
CID 175518146
2-[4-(3,6-dimethylpyrazin-2-yl)oxypiperidin-1-yl]pyridine-3-carbonitrile
CID 163350288
3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-7-carbonitrile
CID 175858861
2-(1-propan-2-ylpiperidin-4-yl)oxypyridine-3-carbonitrile
CID 117096423

Frequently Asked Questions

What is the IUPAC name of 3-[6-ethyl-5-(1-iodopyrrolidin-3-yl)oxypyrazin-2-yl]-1H-indole-7-carbonitrile?
The IUPAC name of 3-[6-ethyl-5-(1-iodopyrrolidin-3-yl)oxypyrazin-2-yl]-1H-indole-7-carbonitrile (CID 170365334) is 3-[6-ethyl-5-(1-iodopyrrolidin-3-yl)oxypyrazin-2-yl]-1H-indole-7-carbonitrile.
What is the SMILES notation for 3-[6-ethyl-5-(1-iodopyrrolidin-3-yl)oxypyrazin-2-yl]-1H-indole-7-carbonitrile?
The canonical SMILES for 3-[6-ethyl-5-(1-iodopyrrolidin-3-yl)oxypyrazin-2-yl]-1H-indole-7-carbonitrile is CCc1nc(-c2c[nH]c3c(C#N)cccc23)cnc1OC1CCN(I)C1.
What is the InChIKey of 3-[6-ethyl-5-(1-iodopyrrolidin-3-yl)oxypyrazin-2-yl]-1H-indole-7-carbonitrile?
The InChIKey is YICPOUBLPUXLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18IN5O/c1-2-16-19(26-13-6-7-25(20)11-13)23-10-17(24-16)15-9-22-18-12(8-21)4-3-5-14(15)18/h3-5,9-10,13,22H,2,6-7,11H2,1H3.
What are the key properties of 3-[6-ethyl-5-(1-iodopyrrolidin-3-yl)oxypyrazin-2-yl]-1H-indole-7-carbonitrile?
3-[6-ethyl-5-(1-iodopyrrolidin-3-yl)oxypyrazin-2-yl]-1H-indole-7-carbonitrile has a molecular weight of 459.29 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-ethyl-5-(1-iodopyrrolidin-3-yl)oxypyrazin-2-yl]-1H-indole-7-carbonitrile is sourced from PubChem (CID 170365334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).