[(2S)-1-amino-1-oxopropan-2-yl] 1-methylindole-3-carboxylate

C13H14N2O3 — CID 40518343

IUPAC[(2S)-1-amino-1-oxopropan-2-yl] 1-methylindole-3-carboxylate
SMILESC[C@H](OC(=O)c1cn(C)c2ccccc12)C(N)=O
InChIInChI=1S/C13H14N2O3/c1-8(12(14)16)18-13(17)10-7-15(2)11-6-4-3-5-9(10)11/h3-8H,1-2H3,(H2,14,16)/t8-/m0/s1
InChIKeyDCNJLXZHWZMCMM-QMMMGPOBSA-N
MW246.27 g/mol
LogP1.21
Rot. Bonds3

About [(2S)-1-amino-1-oxopropan-2-yl] 1-methylindole-3-carboxylate

[(2S)-1-amino-1-oxopropan-2-yl] 1-methylindole-3-carboxylate (PubChem CID 40518343) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is [(2S)-1-amino-1-oxopropan-2-yl] 1-methylindole-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-amino-1-oxopropan-2-yl] 1-methylindole-3-carboxylate
PubChem CID40518343
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name[(2S)-1-amino-1-oxopropan-2-yl] 1-methylindole-3-carboxylate
SMILESC[C@H](OC(=O)c1cn(C)c2ccccc12)C(N)=O
InChIInChI=1S/C13H14N2O3/c1-8(12(14)16)18-13(17)10-7-15(2)11-6-4-3-5-9(10)11/h3-8H,1-2H3,(H2,14,16)/t8-/m0/s1
InChIKeyDCNJLXZHWZMCMM-QMMMGPOBSA-N
XLogP1.21
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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chloro 1-methylindole-3-carboxylate
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2-amino-3-(1-methylindol-3-yl)-3-oxopropanamide
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[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 1-methylindole-3-carboxylate
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CID 594179
methyl (2S)-2-[(1-methylindole-3-carbonyl)amino]propanoate
CID 47337364
hexyl 1-methylindole-3-carboxylate
CID 135057842
[(2R)-1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 1-methylindole-3-carboxylate
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[1-(3-nitroanilino)-1-oxopropan-2-yl] 1-methylindole-3-carboxylate
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[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1-methylindole-3-carboxylate
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[(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 1-methylindole-3-carboxylate
CID 7779372

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] 1-methylindole-3-carboxylate?
The IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] 1-methylindole-3-carboxylate (CID 40518343) is [(2S)-1-amino-1-oxopropan-2-yl] 1-methylindole-3-carboxylate.
What is the SMILES notation for [(2S)-1-amino-1-oxopropan-2-yl] 1-methylindole-3-carboxylate?
The canonical SMILES for [(2S)-1-amino-1-oxopropan-2-yl] 1-methylindole-3-carboxylate is C[C@H](OC(=O)c1cn(C)c2ccccc12)C(N)=O.
What is the InChIKey of [(2S)-1-amino-1-oxopropan-2-yl] 1-methylindole-3-carboxylate?
The InChIKey is DCNJLXZHWZMCMM-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-8(12(14)16)18-13(17)10-7-15(2)11-6-4-3-5-9(10)11/h3-8H,1-2H3,(H2,14,16)/t8-/m0/s1.
What are the key properties of [(2S)-1-amino-1-oxopropan-2-yl] 1-methylindole-3-carboxylate?
[(2S)-1-amino-1-oxopropan-2-yl] 1-methylindole-3-carboxylate has a molecular weight of 246.27 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-amino-1-oxopropan-2-yl] 1-methylindole-3-carboxylate is sourced from PubChem (CID 40518343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).