ethyl 2-[[(2S)-4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]acetate

C26H29N5O3 — CID 158060326

IUPACethyl 2-[[(2S)-4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]acetate
SMILESCCOC(=O)CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)Cc1cc(-c2ccncc2)nn1CC
InChIInChI=1S/C26H29N5O3/c1-3-31-20(14-23(30-31)18-9-11-27-12-10-18)15-25(32)24(29-17-26(33)34-4-2)13-19-16-28-22-8-6-5-7-21(19)22/h5-12,14,16,24,28-29H,3-4,13,15,17H2,1-2H3/t24-/m0/s1
InChIKeySJELYNHWLSGQOV-DEOSSOPVSA-N
MW459.55 g/mol
LogP3.32
Rot. Bonds11

About ethyl 2-[[(2S)-4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]acetate

ethyl 2-[[(2S)-4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]acetate (PubChem CID 158060326) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is ethyl 2-[[(2S)-4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]acetate
PubChem CID158060326
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC Nameethyl 2-[[(2S)-4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]acetate
SMILESCCOC(=O)CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)Cc1cc(-c2ccncc2)nn1CC
InChIInChI=1S/C26H29N5O3/c1-3-31-20(14-23(30-31)18-9-11-27-12-10-18)15-25(32)24(29-17-26(33)34-4-2)13-19-16-28-22-8-6-5-7-21(19)22/h5-12,14,16,24,28-29H,3-4,13,15,17H2,1-2H3/t24-/m0/s1
InChIKeySJELYNHWLSGQOV-DEOSSOPVSA-N
XLogP3.32
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]acetate
CID 101206740
ethyl 3-(1H-indol-3-yl)-2-(pyridine-2-carbonylamino)propanoate
CID 3674807
ethyl (2S)-3-(1H-indol-3-yl)-2-(pyridine-2-carbonylamino)propanoate
CID 7033511
ethyl 2-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]acetate
CID 58406243
[2-[[1-ethoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-trimethylazanium chloride
CID 110188518
[2-[[(2S)-1-ethoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-trimethylazanium
CID 57007606
methyl 2-[2-(3,5-diphenylpyrazol-1-yl)ethoxycarbonylamino]-3-(1H-indol-3-yl)propanoate
CID 6711038
ethyl 2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate
CID 10622194
ethyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate
CID 170617475
ethyl N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate
CID 2008799
methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187
ethyl 2-amino-3-(1H-indol-3-yl)propanoate chloride
CID 16637454

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]acetate?
The IUPAC name of ethyl 2-[[(2S)-4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]acetate (CID 158060326) is ethyl 2-[[(2S)-4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(2S)-4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]acetate?
The canonical SMILES for ethyl 2-[[(2S)-4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]acetate is CCOC(=O)CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)Cc1cc(-c2ccncc2)nn1CC.
What is the InChIKey of ethyl 2-[[(2S)-4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]acetate?
The InChIKey is SJELYNHWLSGQOV-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H29N5O3/c1-3-31-20(14-23(30-31)18-9-11-27-12-10-18)15-25(32)24(29-17-26(33)34-4-2)13-19-16-28-22-8-6-5-7-21(19)22/h5-12,14,16,24,28-29H,3-4,13,15,17H2,1-2H3/t24-/m0/s1.
What are the key properties of ethyl 2-[[(2S)-4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]acetate?
ethyl 2-[[(2S)-4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]acetate has a molecular weight of 459.55 g/mol, XLogP of 3.32, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]acetate is sourced from PubChem (CID 158060326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).