cis-[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (1S,2R)-2-methylcyclopropane-1-carboxylate

C16H17NO3 — CID 8020011

IUPACcis-[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (1S,2R)-2-methylcyclopropane-1-carboxylate
SMILESC[C@H](OC(=O)[C@H]1C[C@H]1C)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C16H17NO3/c1-9-7-12(9)16(19)20-10(2)15(18)13-8-17-14-6-4-3-5-11(13)14/h3-6,8-10,12,17H,7H2,1-2H3/t9-,10+,12+/m1/s1
InChIKeySWWJGKBAPOCQPL-SCVCMEIPSA-N
MW271.32 g/mol
LogP2.94
Rot. Bonds4

About cis-[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (1S,2R)-2-methylcyclopropane-1-carboxylate

cis-[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (1S,2R)-2-methylcyclopropane-1-carboxylate (PubChem CID 8020011) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is cis-[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (1S,2R)-2-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (1S,2R)-2-methylcyclopropane-1-carboxylate
PubChem CID8020011
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Namecis-[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (1S,2R)-2-methylcyclopropane-1-carboxylate
SMILESC[C@H](OC(=O)[C@H]1C[C@H]1C)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C16H17NO3/c1-9-7-12(9)16(19)20-10(2)15(18)13-8-17-14-6-4-3-5-11(13)14/h3-6,8-10,12,17H,7H2,1-2H3/t9-,10+,12+/m1/s1
InChIKeySWWJGKBAPOCQPL-SCVCMEIPSA-N
XLogP2.94
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze cis-[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (1S,2R)-2-methylcyclopropane-1-carboxylate with MolForge

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Related Compounds

trans-[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 8019706
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (2R)-1-methylsulfonylpyrrolidine-2-carboxylate
CID 26002732
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate
CID 26002730
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] benzoate
CID 42984005
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 46790132
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (2S)-2-phenoxypropanoate
CID 8790821
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 9454513
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7797163
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate
CID 8612958
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 7836505
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (E)-pent-2-enoate
CID 8673477
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] thiophene-2-carboxylate
CID 8631199

Frequently Asked Questions

What is the IUPAC name of cis-[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (1S,2R)-2-methylcyclopropane-1-carboxylate?
The IUPAC name of cis-[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (1S,2R)-2-methylcyclopropane-1-carboxylate (CID 8020011) is cis-[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (1S,2R)-2-methylcyclopropane-1-carboxylate.
What is the SMILES notation for cis-[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (1S,2R)-2-methylcyclopropane-1-carboxylate?
The canonical SMILES for cis-[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (1S,2R)-2-methylcyclopropane-1-carboxylate is C[C@H](OC(=O)[C@H]1C[C@H]1C)C(=O)c1c[nH]c2ccccc12.
What is the InChIKey of cis-[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (1S,2R)-2-methylcyclopropane-1-carboxylate?
The InChIKey is SWWJGKBAPOCQPL-SCVCMEIPSA-N. The full InChI is InChI=1S/C16H17NO3/c1-9-7-12(9)16(19)20-10(2)15(18)13-8-17-14-6-4-3-5-11(13)14/h3-6,8-10,12,17H,7H2,1-2H3/t9-,10+,12+/m1/s1.
What are the key properties of cis-[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (1S,2R)-2-methylcyclopropane-1-carboxylate?
cis-[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (1S,2R)-2-methylcyclopropane-1-carboxylate has a molecular weight of 271.32 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (1S,2R)-2-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 8020011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).