[2-[[(2R)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate

C21H21N3O6 — CID 9386478

IUPAC[2-[[(2R)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)COC(=O)c1cc(C(C)=O)c[nH]1
InChIInChI=1S/C21H21N3O6/c1-12(25)13-7-17(23-9-13)21(28)30-11-19(26)24-18(20(27)29-2)8-14-10-22-16-6-4-3-5-15(14)16/h3-7,9-10,18,22-23H,8,11H2,1-2H3,(H,24,26)/t18-/m1/s1
InChIKeyXMWOFLFBHFWUMU-GOSISDBHSA-N
MW411.41 g/mol
LogP1.76
Rot. Bonds8

About [2-[[(2R)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate

[2-[[(2R)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate (PubChem CID 9386478) has the molecular formula C21H21N3O6 and a molecular weight of 411.41 g/mol. Its IUPAC name is [2-[[(2R)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[[(2R)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
PubChem CID9386478
Molecular FormulaC21H21N3O6
Molecular Weight411.41 g/mol
Exact Mass411.14
IUPAC Name[2-[[(2R)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)COC(=O)c1cc(C(C)=O)c[nH]1
InChIInChI=1S/C21H21N3O6/c1-12(25)13-7-17(23-9-13)21(28)30-11-19(26)24-18(20(27)29-2)8-14-10-22-16-6-4-3-5-15(14)16/h3-7,9-10,18,22-23H,8,11H2,1-2H3,(H,24,26)/t18-/m1/s1
InChIKeyXMWOFLFBHFWUMU-GOSISDBHSA-N
XLogP1.76
TPSA130.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8644765
methyl (2S)-2-[[(2S)-2-[(2-aminooxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 170262354
methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
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CID 9016419
methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate
CID 644217
methyl 3-(1H-indol-3-yl)-2-[(4-oxo-4-phenylbutanoyl)amino]propanoate
CID 14331853
methyl (2S)-3-(1H-indol-3-yl)-2-[[2-[(E)-3-(2-methylphenyl)prop-2-enoyl]oxyacetyl]amino]propanoate
CID 8560284
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CID 40819780
methyl 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 17459454
methyl 2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 78794132
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
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Frequently Asked Questions

What is the IUPAC name of [2-[[(2R)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-[[(2R)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate (CID 9386478) is [2-[[(2R)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-[[(2R)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-[[(2R)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate is COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)COC(=O)c1cc(C(C)=O)c[nH]1.
What is the InChIKey of [2-[[(2R)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
The InChIKey is XMWOFLFBHFWUMU-GOSISDBHSA-N. The full InChI is InChI=1S/C21H21N3O6/c1-12(25)13-7-17(23-9-13)21(28)30-11-19(26)24-18(20(27)29-2)8-14-10-22-16-6-4-3-5-15(14)16/h3-7,9-10,18,22-23H,8,11H2,1-2H3,(H,24,26)/t18-/m1/s1.
What are the key properties of [2-[[(2R)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
[2-[[(2R)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate has a molecular weight of 411.41 g/mol, XLogP of 1.76, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 9386478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).