[(1R)-1-cyanoethyl] 1H-indole-3-carboxylate

C12H10N2O2 — CID 7889014

IUPAC[(1R)-1-cyanoethyl] 1H-indole-3-carboxylate
SMILESC[C@H](C#N)OC(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C12H10N2O2/c1-8(6-13)16-12(15)10-7-14-11-5-3-2-4-9(10)11/h2-5,7-8,14H,1H3/t8-/m1/s1
InChIKeyFRXFVWXIWXGZJX-MRVPVSSYSA-N
MW214.22 g/mol
LogP2.24
Rot. Bonds2

About [(1R)-1-cyanoethyl] 1H-indole-3-carboxylate

[(1R)-1-cyanoethyl] 1H-indole-3-carboxylate (PubChem CID 7889014) has the molecular formula C12H10N2O2 and a molecular weight of 214.22 g/mol. Its IUPAC name is [(1R)-1-cyanoethyl] 1H-indole-3-carboxylate.

Molecular Properties

Compound Name[(1R)-1-cyanoethyl] 1H-indole-3-carboxylate
PubChem CID7889014
Molecular FormulaC12H10N2O2
Molecular Weight214.22 g/mol
Exact Mass214.07
IUPAC Name[(1R)-1-cyanoethyl] 1H-indole-3-carboxylate
SMILESC[C@H](C#N)OC(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C12H10N2O2/c1-8(6-13)16-12(15)10-7-14-11-5-3-2-4-9(10)11/h2-5,7-8,14H,1H3/t8-/m1/s1
InChIKeyFRXFVWXIWXGZJX-MRVPVSSYSA-N
XLogP2.24
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(1R)-1-phenylethyl] 1H-indole-3-carboxylate
CID 8607675
ethane;methyl 1H-indole-3-carboxylate
CID 143850313
ethyl 1H-indole-3-carboxylate;hydrate;hydrochloride
CID 141063038
[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 7889015
N-(2-cyanopropyl)-1H-indole-3-carboxamide
CID 62651700
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 7517605
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 1H-indole-3-carboxylate
CID 8606926
1-(4-methylpiperidin-1-yl)propan-2-yl 1H-indole-3-carboxylate
CID 54474545
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] benzoate
CID 42984005
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 9066538
propan-2-yl 6-(1H-indole-3-carbonyl)pyridine-2-carboxylate
CID 139560827
undecan-5-yl 1H-indole-3-carboxylate
CID 151684250

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-cyanoethyl] 1H-indole-3-carboxylate?
The IUPAC name of [(1R)-1-cyanoethyl] 1H-indole-3-carboxylate (CID 7889014) is [(1R)-1-cyanoethyl] 1H-indole-3-carboxylate.
What is the SMILES notation for [(1R)-1-cyanoethyl] 1H-indole-3-carboxylate?
The canonical SMILES for [(1R)-1-cyanoethyl] 1H-indole-3-carboxylate is C[C@H](C#N)OC(=O)c1c[nH]c2ccccc12.
What is the InChIKey of [(1R)-1-cyanoethyl] 1H-indole-3-carboxylate?
The InChIKey is FRXFVWXIWXGZJX-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H10N2O2/c1-8(6-13)16-12(15)10-7-14-11-5-3-2-4-9(10)11/h2-5,7-8,14H,1H3/t8-/m1/s1.
What are the key properties of [(1R)-1-cyanoethyl] 1H-indole-3-carboxylate?
[(1R)-1-cyanoethyl] 1H-indole-3-carboxylate has a molecular weight of 214.22 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-cyanoethyl] 1H-indole-3-carboxylate is sourced from PubChem (CID 7889014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).