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

C23H22N4O4 — CID 55938364

IUPACmethyl (2R)-3-(1H-indol-3-yl)-2-[[2-(2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]propanoate
SMILESCOC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)Cn1c(C)nc2ccccc2c1=O
InChIInChI=1S/C23H22N4O4/c1-14-25-19-10-6-4-8-17(19)22(29)27(14)13-21(28)26-20(23(30)31-2)11-15-12-24-18-9-5-3-7-16(15)18/h3-10,12,20,24H,11,13H2,1-2H3,(H,26,28)/t20-/m1/s1
InChIKeyMPBJQLKDFKNKHS-HXUWFJFHSA-N
MW418.45 g/mol
LogP2.09
Rot. Bonds6

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

methyl (2R)-3-(1H-indol-3-yl)-2-[[2-(2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]propanoate (PubChem CID 55938364) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is methyl (2R)-3-(1H-indol-3-yl)-2-[[2-(2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-(1H-indol-3-yl)-2-[[2-(2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]propanoate
PubChem CID55938364
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Namemethyl (2R)-3-(1H-indol-3-yl)-2-[[2-(2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]propanoate
SMILESCOC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)Cn1c(C)nc2ccccc2c1=O
InChIInChI=1S/C23H22N4O4/c1-14-25-19-10-6-4-8-17(19)22(29)27(14)13-21(28)26-20(23(30)31-2)11-15-12-24-18-9-5-3-7-16(15)18/h3-10,12,20,24H,11,13H2,1-2H3,(H,26,28)/t20-/m1/s1
InChIKeyMPBJQLKDFKNKHS-HXUWFJFHSA-N
XLogP2.09
TPSA106.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (2R)-3-(1H-indol-3-yl)-2-[[2-(2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]propanoate with MolForge

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Related Compounds

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CID 78512807
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methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187
methyl (2R)-2-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 6597897
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methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate
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methyl 3-(1H-indol-3-yl)-2-[(4-oxo-4-phenylbutanoyl)amino]propanoate
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methyl 2-[(2-tert-butylsulfanylacetyl)amino]-3-(1H-indol-3-yl)propanoate
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CID 40819780
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CID 8682420
methyl 3-(1H-indol-3-yl)-2-(3-phenoxypropanoylamino)propanoate
CID 78779971
methyl 2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoate
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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-(1H-indol-3-yl)-2-[[2-(2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]propanoate?
The IUPAC name of methyl (2R)-3-(1H-indol-3-yl)-2-[[2-(2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]propanoate (CID 55938364) is methyl (2R)-3-(1H-indol-3-yl)-2-[[2-(2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]propanoate.
What is the SMILES notation for methyl (2R)-3-(1H-indol-3-yl)-2-[[2-(2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]propanoate?
The canonical SMILES for methyl (2R)-3-(1H-indol-3-yl)-2-[[2-(2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]propanoate is COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)Cn1c(C)nc2ccccc2c1=O.
What is the InChIKey of methyl (2R)-3-(1H-indol-3-yl)-2-[[2-(2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]propanoate?
The InChIKey is MPBJQLKDFKNKHS-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-14-25-19-10-6-4-8-17(19)22(29)27(14)13-21(28)26-20(23(30)31-2)11-15-12-24-18-9-5-3-7-16(15)18/h3-10,12,20,24H,11,13H2,1-2H3,(H,26,28)/t20-/m1/s1.
What are the key properties of methyl (2R)-3-(1H-indol-3-yl)-2-[[2-(2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]propanoate?
methyl (2R)-3-(1H-indol-3-yl)-2-[[2-(2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]propanoate has a molecular weight of 418.45 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-(1H-indol-3-yl)-2-[[2-(2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]propanoate is sourced from PubChem (CID 55938364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).