[(3R)-oct-1-yn-3-yl] (2S)-2-cyano-2-(1H-indol-3-yl)propanoate

C20H22N2O2 — CID 132967723

IUPAC[(3R)-oct-1-yn-3-yl] (2S)-2-cyano-2-(1H-indol-3-yl)propanoate
SMILESC#C[C@@H](CCCCC)OC(=O)[C@](C)(C#N)c1c[nH]c2ccccc12
InChIInChI=1S/C20H22N2O2/c1-4-6-7-10-15(5-2)24-19(23)20(3,14-21)17-13-22-18-12-9-8-11-16(17)18/h2,8-9,11-13,15,22H,4,6-7,10H2,1,3H3/t15-,20+/m0/s1
InChIKeyZFSJRDQCZZVAAX-MGPUTAFESA-N
MW322.41 g/mol
LogP4.07
Rot. Bonds7

About [(3R)-oct-1-yn-3-yl] (2S)-2-cyano-2-(1H-indol-3-yl)propanoate

[(3R)-oct-1-yn-3-yl] (2S)-2-cyano-2-(1H-indol-3-yl)propanoate (PubChem CID 132967723) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is [(3R)-oct-1-yn-3-yl] (2S)-2-cyano-2-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name[(3R)-oct-1-yn-3-yl] (2S)-2-cyano-2-(1H-indol-3-yl)propanoate
PubChem CID132967723
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name[(3R)-oct-1-yn-3-yl] (2S)-2-cyano-2-(1H-indol-3-yl)propanoate
SMILESC#C[C@@H](CCCCC)OC(=O)[C@](C)(C#N)c1c[nH]c2ccccc12
InChIInChI=1S/C20H22N2O2/c1-4-6-7-10-15(5-2)24-19(23)20(3,14-21)17-13-22-18-12-9-8-11-16(17)18/h2,8-9,11-13,15,22H,4,6-7,10H2,1,3H3/t15-,20+/m0/s1
InChIKeyZFSJRDQCZZVAAX-MGPUTAFESA-N
XLogP4.07
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

undecan-5-yl 1H-indole-3-carboxylate
CID 151684250
chloro 3-(1H-indol-3-yl)octanoate
CID 175312008
[(3R)-oct-1-yn-3-yl] (2R)-2-phenylpropanoate
CID 101253870
2-(1H-indol-3-yl)-2-(5-methyl-1H-indol-3-yl)undecan-4-one
CID 101372934
dimethyl 2-ethyl-2-(1H-indol-3-yl)propanedioate
CID 12548172
3-amino-3-(1H-indol-3-yl)nonanoic acid;dihydrochloride
CID 174428553
[(4S)-dec-1-yn-4-yl] (2R)-2-methoxy-2-naphthalen-1-ylpropanoate
CID 101437820
2-(1H-indol-3-yl)-2-methylpropanedioic acid
CID 70075508
ethyl 4-[2-(1H-indol-3-yl)-2-methylpropanoyl]piperazine-1-carboxylate
CID 113208970
methyl 2-(dicyanomethyl)-3,3,3-trifluoro-2-(1H-indol-3-yl)propanoate
CID 14894595
3-[1,1-bis(1H-indol-3-yl)butyl]-1H-indole
CID 20847832
3-[2-amino-2-(1H-indol-3-yl)propanoyl]oxypropyl octadeca-6,9,12-trienoate
CID 54477761

Frequently Asked Questions

What is the IUPAC name of [(3R)-oct-1-yn-3-yl] (2S)-2-cyano-2-(1H-indol-3-yl)propanoate?
The IUPAC name of [(3R)-oct-1-yn-3-yl] (2S)-2-cyano-2-(1H-indol-3-yl)propanoate (CID 132967723) is [(3R)-oct-1-yn-3-yl] (2S)-2-cyano-2-(1H-indol-3-yl)propanoate.
What is the SMILES notation for [(3R)-oct-1-yn-3-yl] (2S)-2-cyano-2-(1H-indol-3-yl)propanoate?
The canonical SMILES for [(3R)-oct-1-yn-3-yl] (2S)-2-cyano-2-(1H-indol-3-yl)propanoate is C#C[C@@H](CCCCC)OC(=O)[C@](C)(C#N)c1c[nH]c2ccccc12.
What is the InChIKey of [(3R)-oct-1-yn-3-yl] (2S)-2-cyano-2-(1H-indol-3-yl)propanoate?
The InChIKey is ZFSJRDQCZZVAAX-MGPUTAFESA-N. The full InChI is InChI=1S/C20H22N2O2/c1-4-6-7-10-15(5-2)24-19(23)20(3,14-21)17-13-22-18-12-9-8-11-16(17)18/h2,8-9,11-13,15,22H,4,6-7,10H2,1,3H3/t15-,20+/m0/s1.
What are the key properties of [(3R)-oct-1-yn-3-yl] (2S)-2-cyano-2-(1H-indol-3-yl)propanoate?
[(3R)-oct-1-yn-3-yl] (2S)-2-cyano-2-(1H-indol-3-yl)propanoate has a molecular weight of 322.41 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-oct-1-yn-3-yl] (2S)-2-cyano-2-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 132967723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).