ethyl (2R)-2-(3-cyanoindol-1-yl)propanoate

C14H14N2O2 — CID 134861121

IUPACethyl (2R)-2-(3-cyanoindol-1-yl)propanoate
SMILESCCOC(=O)[C@@H](C)n1cc(C#N)c2ccccc21
InChIInChI=1S/C14H14N2O2/c1-3-18-14(17)10(2)16-9-11(8-15)12-6-4-5-7-13(12)16/h4-7,9-10H,3H2,1-2H3/t10-/m1/s1
InChIKeyBAUZHOKLVMRRRL-SNVBAGLBSA-N
MW242.28 g/mol
LogP2.64
Rot. Bonds3

About ethyl (2R)-2-(3-cyanoindol-1-yl)propanoate

ethyl (2R)-2-(3-cyanoindol-1-yl)propanoate (PubChem CID 134861121) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is ethyl (2R)-2-(3-cyanoindol-1-yl)propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-(3-cyanoindol-1-yl)propanoate
PubChem CID134861121
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Nameethyl (2R)-2-(3-cyanoindol-1-yl)propanoate
SMILESCCOC(=O)[C@@H](C)n1cc(C#N)c2ccccc21
InChIInChI=1S/C14H14N2O2/c1-3-18-14(17)10(2)16-9-11(8-15)12-6-4-5-7-13(12)16/h4-7,9-10H,3H2,1-2H3/t10-/m1/s1
InChIKeyBAUZHOKLVMRRRL-SNVBAGLBSA-N
XLogP2.64
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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1-(3-propan-2-yloxybenzoyl)indole-3-carbonitrile
CID 90643210
diethyl 2-(2-cyanophenyl)propanedioate
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ethyl (2S)-2-(2-oxo-1-pyridinyl)propanoate
CID 66650045
ethyl 2-[2-(chloromethyl)-4-cyanobenzimidazol-1-yl]propanoate
CID 104719511
1-(4-propoxybenzoyl)indole-3-carbonitrile
CID 91689446
methyl 2-(3-methoxyindol-1-yl)propanoate
CID 162779328
1-(3-hydroxy-1-phenylpropyl)indole-3-carbonitrile
CID 86612754
1-[4-(1-ethoxyethenyl)-2-pyridinyl]indole-3-carbonitrile
CID 145493884

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-(3-cyanoindol-1-yl)propanoate?
The IUPAC name of ethyl (2R)-2-(3-cyanoindol-1-yl)propanoate (CID 134861121) is ethyl (2R)-2-(3-cyanoindol-1-yl)propanoate.
What is the SMILES notation for ethyl (2R)-2-(3-cyanoindol-1-yl)propanoate?
The canonical SMILES for ethyl (2R)-2-(3-cyanoindol-1-yl)propanoate is CCOC(=O)[C@@H](C)n1cc(C#N)c2ccccc21.
What is the InChIKey of ethyl (2R)-2-(3-cyanoindol-1-yl)propanoate?
The InChIKey is BAUZHOKLVMRRRL-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H14N2O2/c1-3-18-14(17)10(2)16-9-11(8-15)12-6-4-5-7-13(12)16/h4-7,9-10H,3H2,1-2H3/t10-/m1/s1.
What are the key properties of ethyl (2R)-2-(3-cyanoindol-1-yl)propanoate?
ethyl (2R)-2-(3-cyanoindol-1-yl)propanoate has a molecular weight of 242.28 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-(3-cyanoindol-1-yl)propanoate is sourced from PubChem (CID 134861121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).