methyl (2S)-2-(2,3-dihydro-1H-indole-3-carbonylamino)propanoate

C13H16N2O3 — CID 80565260

IUPACmethyl (2S)-2-(2,3-dihydro-1H-indole-3-carbonylamino)propanoate
SMILESCOC(=O)[C@H](C)NC(=O)C1CNc2ccccc21
InChIInChI=1S/C13H16N2O3/c1-8(13(17)18-2)15-12(16)10-7-14-11-6-4-3-5-9(10)11/h3-6,8,10,14H,7H2,1-2H3,(H,15,16)/t8-,10?/m0/s1
InChIKeyHHVPNKHUSJVHBO-PEHGTWAWSA-N
MW248.28 g/mol
LogP0.87
Rot. Bonds3

About methyl (2S)-2-(2,3-dihydro-1H-indole-3-carbonylamino)propanoate

methyl (2S)-2-(2,3-dihydro-1H-indole-3-carbonylamino)propanoate (PubChem CID 80565260) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is methyl (2S)-2-(2,3-dihydro-1H-indole-3-carbonylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(2,3-dihydro-1H-indole-3-carbonylamino)propanoate
PubChem CID80565260
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Namemethyl (2S)-2-(2,3-dihydro-1H-indole-3-carbonylamino)propanoate
SMILESCOC(=O)[C@H](C)NC(=O)C1CNc2ccccc21
InChIInChI=1S/C13H16N2O3/c1-8(13(17)18-2)15-12(16)10-7-14-11-6-4-3-5-9(10)11/h3-6,8,10,14H,7H2,1-2H3,(H,15,16)/t8-,10?/m0/s1
InChIKeyHHVPNKHUSJVHBO-PEHGTWAWSA-N
XLogP0.87
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-phenylethyl)-2,3-dihydro-1H-indole-3-carboxamide
CID 80566091
N-but-3-yn-2-yl-2,3-dihydro-1H-indole-3-carboxamide
CID 114417212
N-(4-hydroxypentan-2-yl)-2,3-dihydro-1H-indole-3-carboxamide
CID 113376258
N-(1-methoxybutan-2-yl)-2,3-dihydro-1H-indole-3-carboxamide
CID 80567149
methyl 2,3-dihydro-1H-indole-3-carboxylate
CID 45073772
N-[1-(2-bromophenyl)ethyl]-2,3-dihydro-1H-indole-3-carboxamide
CID 80564594
N-[1-(4-fluorophenyl)ethyl]-2,3-dihydro-1H-indole-3-carboxamide
CID 80563608
N-(1,3-dihydroxypropan-2-yl)-2,3-dihydro-1H-indole-3-carboxamide
CID 80567229
N-(1-cyanopropan-2-yl)-2,3-dihydro-1H-indole-3-carboxamide
CID 80566463
N-[(1R)-1-(4-chlorophenyl)ethyl]-2,3-dihydro-1H-indole-3-carboxamide
CID 81355683
N-[1-(dimethylamino)-3-methylbutan-2-yl]-2,3-dihydro-1H-indole-3-carboxamide
CID 80566385
(2R)-5-amino-2-(2,3-dihydro-1H-indole-3-carbonylamino)-5-oxopentanoic acid
CID 107830369

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2,3-dihydro-1H-indole-3-carbonylamino)propanoate?
The IUPAC name of methyl (2S)-2-(2,3-dihydro-1H-indole-3-carbonylamino)propanoate (CID 80565260) is methyl (2S)-2-(2,3-dihydro-1H-indole-3-carbonylamino)propanoate.
What is the SMILES notation for methyl (2S)-2-(2,3-dihydro-1H-indole-3-carbonylamino)propanoate?
The canonical SMILES for methyl (2S)-2-(2,3-dihydro-1H-indole-3-carbonylamino)propanoate is COC(=O)[C@H](C)NC(=O)C1CNc2ccccc21.
What is the InChIKey of methyl (2S)-2-(2,3-dihydro-1H-indole-3-carbonylamino)propanoate?
The InChIKey is HHVPNKHUSJVHBO-PEHGTWAWSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-8(13(17)18-2)15-12(16)10-7-14-11-6-4-3-5-9(10)11/h3-6,8,10,14H,7H2,1-2H3,(H,15,16)/t8-,10?/m0/s1.
What are the key properties of methyl (2S)-2-(2,3-dihydro-1H-indole-3-carbonylamino)propanoate?
methyl (2S)-2-(2,3-dihydro-1H-indole-3-carbonylamino)propanoate has a molecular weight of 248.28 g/mol, XLogP of 0.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(2,3-dihydro-1H-indole-3-carbonylamino)propanoate is sourced from PubChem (CID 80565260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).