trans-[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate

C21H19NO3 — CID 8019706

IUPACtrans-[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
SMILESC[C@@H]1C[C@H]1C(=O)O[C@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1
InChIInChI=1S/C21H19NO3/c1-13-11-16(13)21(24)25-20(14-7-3-2-4-8-14)19(23)17-12-22-18-10-6-5-9-15(17)18/h2-10,12-13,16,20,22H,11H2,1H3/t13-,16-,20+/m1/s1
InChIKeyNRBFFXQPOFXFTD-AUJRIZCKSA-N
MW333.39 g/mol
LogP4.29
Rot. Bonds5

About trans-[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate

trans-[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate (PubChem CID 8019706) has the molecular formula C21H19NO3 and a molecular weight of 333.39 g/mol. Its IUPAC name is trans-[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
PubChem CID8019706
Molecular FormulaC21H19NO3
Molecular Weight333.39 g/mol
Exact Mass333.14
IUPAC Nametrans-[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
SMILESC[C@@H]1C[C@H]1C(=O)O[C@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1
InChIInChI=1S/C21H19NO3/c1-13-11-16(13)21(24)25-20(14-7-3-2-4-8-14)19(23)17-12-22-18-10-6-5-9-15(17)18/h2-10,12-13,16,20,22H,11H2,1H3/t13-,16-,20+/m1/s1
InChIKeyNRBFFXQPOFXFTD-AUJRIZCKSA-N
XLogP4.29
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze trans-[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate with MolForge

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Related Compounds

cis-[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 8020011
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] adamantane-1-carboxylate
CID 3911430
[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9406892
[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] naphthalene-1-carboxylate
CID 2479594
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2,3-dimethylbenzoate
CID 4571389
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-chlorobenzoate
CID 16540197
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2-(4-fluorophenyl)acetate
CID 3574939
[(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385767
[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-formylbenzoate
CID 7966376
[(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2659552
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 3891968
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-(2-methylphenoxy)propanoate
CID 18205599

Frequently Asked Questions

What is the IUPAC name of trans-[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate?
The IUPAC name of trans-[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate (CID 8019706) is trans-[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate?
The canonical SMILES for trans-[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate is C[C@@H]1C[C@H]1C(=O)O[C@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1.
What is the InChIKey of trans-[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate?
The InChIKey is NRBFFXQPOFXFTD-AUJRIZCKSA-N. The full InChI is InChI=1S/C21H19NO3/c1-13-11-16(13)21(24)25-20(14-7-3-2-4-8-14)19(23)17-12-22-18-10-6-5-9-15(17)18/h2-10,12-13,16,20,22H,11H2,1H3/t13-,16-,20+/m1/s1.
What are the key properties of trans-[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate?
trans-[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate has a molecular weight of 333.39 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 8019706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).