methyl (2R)-3-(1H-indol-3-yl)-2-[3-(1-methylpyrazol-4-yl)propanoylamino]propanoate

C19H22N4O3 — CID 55941161

IUPACmethyl (2R)-3-(1H-indol-3-yl)-2-[3-(1-methylpyrazol-4-yl)propanoylamino]propanoate
SMILESCOC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CCc1cnn(C)c1
InChIInChI=1S/C19H22N4O3/c1-23-12-13(10-21-23)7-8-18(24)22-17(19(25)26-2)9-14-11-20-16-6-4-3-5-15(14)16/h3-6,10-12,17,20H,7-9H2,1-2H3,(H,22,24)/t17-/m1/s1
InChIKeyVWRWSEYDHDVVCD-QGZVFWFLSA-N
MW354.41 g/mol
LogP1.73
Rot. Bonds7

About methyl (2R)-3-(1H-indol-3-yl)-2-[3-(1-methylpyrazol-4-yl)propanoylamino]propanoate

methyl (2R)-3-(1H-indol-3-yl)-2-[3-(1-methylpyrazol-4-yl)propanoylamino]propanoate (PubChem CID 55941161) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is methyl (2R)-3-(1H-indol-3-yl)-2-[3-(1-methylpyrazol-4-yl)propanoylamino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-(1H-indol-3-yl)-2-[3-(1-methylpyrazol-4-yl)propanoylamino]propanoate
PubChem CID55941161
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Namemethyl (2R)-3-(1H-indol-3-yl)-2-[3-(1-methylpyrazol-4-yl)propanoylamino]propanoate
SMILESCOC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CCc1cnn(C)c1
InChIInChI=1S/C19H22N4O3/c1-23-12-13(10-21-23)7-8-18(24)22-17(19(25)26-2)9-14-11-20-16-6-4-3-5-15(14)16/h3-6,10-12,17,20H,7-9H2,1-2H3,(H,22,24)/t17-/m1/s1
InChIKeyVWRWSEYDHDVVCD-QGZVFWFLSA-N
XLogP1.73
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R)-3-(1H-indol-3-yl)-2-[(1-methylpyrazole-4-carbonyl)amino]propanoate
CID 18086563
methyl (2R)-3-(1H-indol-3-yl)-2-[3-(4-propan-2-ylphenyl)propanoylamino]propanoate
CID 55940416
N-[2-(1H-indol-3-yl)ethyl]-3-(1-methylpyrazol-4-yl)propanamide
CID 60527895
methyl (2R)-3-(1H-indol-3-yl)-2-[[2-(3-phenylpropanoyloxy)acetyl]amino]propanoate
CID 9016419
methyl 3-(1H-indol-3-yl)-2-[(4-oxo-4-phenylbutanoyl)amino]propanoate
CID 14331853
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 40819780
methyl 3-(1H-indol-3-yl)-2-(3-phenoxypropanoylamino)propanoate
CID 78779971
methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187
methyl 3-(1H-indol-3-yl)-2-[(2-phenylsulfanylacetyl)amino]propanoate
CID 78512807
methyl (2R)-3-(1H-indol-3-yl)-2-[(2-phenylsulfanylacetyl)amino]propanoate
CID 7613380
methyl 2-[(2-tert-butylsulfanylacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 78779848
methyl 3-(1H-indol-3-yl)-2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]propanoate
CID 74631865

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-(1H-indol-3-yl)-2-[3-(1-methylpyrazol-4-yl)propanoylamino]propanoate?
The IUPAC name of methyl (2R)-3-(1H-indol-3-yl)-2-[3-(1-methylpyrazol-4-yl)propanoylamino]propanoate (CID 55941161) is methyl (2R)-3-(1H-indol-3-yl)-2-[3-(1-methylpyrazol-4-yl)propanoylamino]propanoate.
What is the SMILES notation for methyl (2R)-3-(1H-indol-3-yl)-2-[3-(1-methylpyrazol-4-yl)propanoylamino]propanoate?
The canonical SMILES for methyl (2R)-3-(1H-indol-3-yl)-2-[3-(1-methylpyrazol-4-yl)propanoylamino]propanoate is COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CCc1cnn(C)c1.
What is the InChIKey of methyl (2R)-3-(1H-indol-3-yl)-2-[3-(1-methylpyrazol-4-yl)propanoylamino]propanoate?
The InChIKey is VWRWSEYDHDVVCD-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-23-12-13(10-21-23)7-8-18(24)22-17(19(25)26-2)9-14-11-20-16-6-4-3-5-15(14)16/h3-6,10-12,17,20H,7-9H2,1-2H3,(H,22,24)/t17-/m1/s1.
What are the key properties of methyl (2R)-3-(1H-indol-3-yl)-2-[3-(1-methylpyrazol-4-yl)propanoylamino]propanoate?
methyl (2R)-3-(1H-indol-3-yl)-2-[3-(1-methylpyrazol-4-yl)propanoylamino]propanoate has a molecular weight of 354.41 g/mol, XLogP of 1.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-(1H-indol-3-yl)-2-[3-(1-methylpyrazol-4-yl)propanoylamino]propanoate is sourced from PubChem (CID 55941161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).