methyl (2R)-3-(1H-indol-3-yl)-2-[(1-methylpyrazole-4-carbonyl)amino]propanoate

C17H18N4O3 — CID 18086563

IUPACmethyl (2R)-3-(1H-indol-3-yl)-2-[(1-methylpyrazole-4-carbonyl)amino]propanoate
SMILESCOC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1cnn(C)c1
InChIInChI=1S/C17H18N4O3/c1-21-10-12(9-19-21)16(22)20-15(17(23)24-2)7-11-8-18-14-6-4-3-5-13(11)14/h3-6,8-10,15,18H,7H2,1-2H3,(H,20,22)/t15-/m1/s1
InChIKeyJAKKDLJEHSUTES-OAHLLOKOSA-N
MW326.36 g/mol
LogP1.42
Rot. Bonds5

About methyl (2R)-3-(1H-indol-3-yl)-2-[(1-methylpyrazole-4-carbonyl)amino]propanoate

methyl (2R)-3-(1H-indol-3-yl)-2-[(1-methylpyrazole-4-carbonyl)amino]propanoate (PubChem CID 18086563) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is methyl (2R)-3-(1H-indol-3-yl)-2-[(1-methylpyrazole-4-carbonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-(1H-indol-3-yl)-2-[(1-methylpyrazole-4-carbonyl)amino]propanoate
PubChem CID18086563
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Namemethyl (2R)-3-(1H-indol-3-yl)-2-[(1-methylpyrazole-4-carbonyl)amino]propanoate
SMILESCOC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1cnn(C)c1
InChIInChI=1S/C17H18N4O3/c1-21-10-12(9-19-21)16(22)20-15(17(23)24-2)7-11-8-18-14-6-4-3-5-13(11)14/h3-6,8-10,15,18H,7H2,1-2H3,(H,20,22)/t15-/m1/s1
InChIKeyJAKKDLJEHSUTES-OAHLLOKOSA-N
XLogP1.42
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate
CID 644217
methyl (2S)-3-(1H-indol-3-yl)-2-[(4-phenylbenzoyl)amino]propanoate
CID 7036310
methyl (2R)-3-(1H-indol-3-yl)-2-[3-(1-methylpyrazol-4-yl)propanoylamino]propanoate
CID 55941161
methyl 2-[(4-aminobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 22418639
methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187
methyl (2S)-2-[[3-acetyloxy-5-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 11146575
methyl (2S)-2-(3H-benzimidazole-5-carbonylamino)-3-(1H-indol-3-yl)propanoate
CID 2451124
methyl (2R)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate
CID 6923544
methyl (2R)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(4-methylbenzoyl)amino]propanoyl]amino]-3-phenylpropanoate
CID 71697971
methyl (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoate
CID 10988127
methyl (2S)-2-[(2-deuterioacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 163359044
methyl 3-(1H-indol-3-yl)-2-[[3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]propanoate
CID 166966040

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-(1H-indol-3-yl)-2-[(1-methylpyrazole-4-carbonyl)amino]propanoate?
The IUPAC name of methyl (2R)-3-(1H-indol-3-yl)-2-[(1-methylpyrazole-4-carbonyl)amino]propanoate (CID 18086563) is methyl (2R)-3-(1H-indol-3-yl)-2-[(1-methylpyrazole-4-carbonyl)amino]propanoate.
What is the SMILES notation for methyl (2R)-3-(1H-indol-3-yl)-2-[(1-methylpyrazole-4-carbonyl)amino]propanoate?
The canonical SMILES for methyl (2R)-3-(1H-indol-3-yl)-2-[(1-methylpyrazole-4-carbonyl)amino]propanoate is COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1cnn(C)c1.
What is the InChIKey of methyl (2R)-3-(1H-indol-3-yl)-2-[(1-methylpyrazole-4-carbonyl)amino]propanoate?
The InChIKey is JAKKDLJEHSUTES-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-21-10-12(9-19-21)16(22)20-15(17(23)24-2)7-11-8-18-14-6-4-3-5-13(11)14/h3-6,8-10,15,18H,7H2,1-2H3,(H,20,22)/t15-/m1/s1.
What are the key properties of methyl (2R)-3-(1H-indol-3-yl)-2-[(1-methylpyrazole-4-carbonyl)amino]propanoate?
methyl (2R)-3-(1H-indol-3-yl)-2-[(1-methylpyrazole-4-carbonyl)amino]propanoate has a molecular weight of 326.36 g/mol, XLogP of 1.42, 5 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-[(1-methylpyrazole-4-carbonyl)amino]propanoate is sourced from PubChem (CID 18086563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).