ethyl 2-acetamido-3-[1-[3-[3-(2-chloro-4-methylphenyl)-1,2-oxazol-5-yl]propyl]indol-3-yl]propanoate

C28H30ClN3O4 — CID 122425599

IUPACethyl 2-acetamido-3-[1-[3-[3-(2-chloro-4-methylphenyl)-1,2-oxazol-5-yl]propyl]indol-3-yl]propanoate
SMILESCCOC(=O)C(Cc1cn(CCCc2cc(-c3ccc(C)cc3Cl)no2)c2ccccc12)NC(C)=O
InChIInChI=1S/C28H30ClN3O4/c1-4-35-28(34)26(30-19(3)33)15-20-17-32(27-10-6-5-9-22(20)27)13-7-8-21-16-25(31-36-21)23-12-11-18(2)14-24(23)29/h5-6,9-12,14,16-17,26H,4,7-8,13,15H2,1-3H3,(H,30,33)
InChIKeyBFRZRXGELYYNNO-UHFFFAOYSA-N
MW508.02 g/mol
LogP5.50
Rot. Bonds10

About ethyl 2-acetamido-3-[1-[3-[3-(2-chloro-4-methylphenyl)-1,2-oxazol-5-yl]propyl]indol-3-yl]propanoate

ethyl 2-acetamido-3-[1-[3-[3-(2-chloro-4-methylphenyl)-1,2-oxazol-5-yl]propyl]indol-3-yl]propanoate (PubChem CID 122425599) has the molecular formula C28H30ClN3O4 and a molecular weight of 508.02 g/mol. Its IUPAC name is ethyl 2-acetamido-3-[1-[3-[3-(2-chloro-4-methylphenyl)-1,2-oxazol-5-yl]propyl]indol-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-acetamido-3-[1-[3-[3-(2-chloro-4-methylphenyl)-1,2-oxazol-5-yl]propyl]indol-3-yl]propanoate
PubChem CID122425599
Molecular FormulaC28H30ClN3O4
Molecular Weight508.02 g/mol
Exact Mass507.19
IUPAC Nameethyl 2-acetamido-3-[1-[3-[3-(2-chloro-4-methylphenyl)-1,2-oxazol-5-yl]propyl]indol-3-yl]propanoate
SMILESCCOC(=O)C(Cc1cn(CCCc2cc(-c3ccc(C)cc3Cl)no2)c2ccccc12)NC(C)=O
InChIInChI=1S/C28H30ClN3O4/c1-4-35-28(34)26(30-19(3)33)15-20-17-32(27-10-6-5-9-22(20)27)13-7-8-21-16-25(31-36-21)23-12-11-18(2)14-24(23)29/h5-6,9-12,14,16-17,26H,4,7-8,13,15H2,1-3H3,(H,30,33)
InChIKeyBFRZRXGELYYNNO-UHFFFAOYSA-N
XLogP5.50
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.02
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-acetamido-3-[1-[3-[3-(2-chloro-4-methylphenyl)-1,2-oxazol-5-yl]propyl]indol-3-yl]propanoate with MolForge

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Related Compounds

2-acetamido-3-(1-decylindol-3-yl)propanoic acid;methane;methyl 2-acetamido-3-(1-decylindol-3-yl)propanoate
CID 162143540
N-[1-(1-decylindol-3-yl)propan-2-yl]acetamide
CID 142212830
3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[1-[2-(3-phenyl-1,2-oxazol-5-yl)ethyl]indol-3-yl]butanoic acid
CID 174615435
ethyl (2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(1-methylindol-3-yl)propanoate;hydrochloride
CID 162305317
ethyl (2R)-2-[[(2S,3S)-2-(chloroamino)-3-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoate
CID 126498916
3-[[2-[[2-acetamido-3-(1-decylindol-3-yl)propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-oxo-4-(propan-2-ylamino)butanoic acid
CID 59065005
2-(4-methylpentanoylamino)-3-(1-propylindol-3-yl)propanoic acid
CID 139679248
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-pentylindol-3-yl)propanoic acid
CID 23148320
methyl (2S)-2-acetamido-3-[1-(2-methylbut-3-en-2-yl)indol-3-yl]propanoate
CID 169492050
[2-(2-chloro-4-methylanilino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55928101
(2R)-2-acetamido-3-(1-methylindol-3-yl)propanoic acid
CID 95466654
ethyl (2R)-2-[[(2S)-2-(chloroamino)-4-methylsulfanylbutanoyl]amino]-3-(1-methylindol-3-yl)propanoate
CID 126498930

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetamido-3-[1-[3-[3-(2-chloro-4-methylphenyl)-1,2-oxazol-5-yl]propyl]indol-3-yl]propanoate?
The IUPAC name of ethyl 2-acetamido-3-[1-[3-[3-(2-chloro-4-methylphenyl)-1,2-oxazol-5-yl]propyl]indol-3-yl]propanoate (CID 122425599) is ethyl 2-acetamido-3-[1-[3-[3-(2-chloro-4-methylphenyl)-1,2-oxazol-5-yl]propyl]indol-3-yl]propanoate.
What is the SMILES notation for ethyl 2-acetamido-3-[1-[3-[3-(2-chloro-4-methylphenyl)-1,2-oxazol-5-yl]propyl]indol-3-yl]propanoate?
The canonical SMILES for ethyl 2-acetamido-3-[1-[3-[3-(2-chloro-4-methylphenyl)-1,2-oxazol-5-yl]propyl]indol-3-yl]propanoate is CCOC(=O)C(Cc1cn(CCCc2cc(-c3ccc(C)cc3Cl)no2)c2ccccc12)NC(C)=O.
What is the InChIKey of ethyl 2-acetamido-3-[1-[3-[3-(2-chloro-4-methylphenyl)-1,2-oxazol-5-yl]propyl]indol-3-yl]propanoate?
The InChIKey is BFRZRXGELYYNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN3O4/c1-4-35-28(34)26(30-19(3)33)15-20-17-32(27-10-6-5-9-22(20)27)13-7-8-21-16-25(31-36-21)23-12-11-18(2)14-24(23)29/h5-6,9-12,14,16-17,26H,4,7-8,13,15H2,1-3H3,(H,30,33).
What are the key properties of ethyl 2-acetamido-3-[1-[3-[3-(2-chloro-4-methylphenyl)-1,2-oxazol-5-yl]propyl]indol-3-yl]propanoate?
ethyl 2-acetamido-3-[1-[3-[3-(2-chloro-4-methylphenyl)-1,2-oxazol-5-yl]propyl]indol-3-yl]propanoate has a molecular weight of 508.02 g/mol, XLogP of 5.50, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetamido-3-[1-[3-[3-(2-chloro-4-methylphenyl)-1,2-oxazol-5-yl]propyl]indol-3-yl]propanoate is sourced from PubChem (CID 122425599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).