methyl 5-(1H-indol-3-yl)-2-[2-methyl-1-[[2-(3-methylbutanoylamino)acetyl]amino]propyl]-1,3-oxazole-4-carboxylate;4-methylphenol

C31H38N4O6 — CID 143887896

IUPACmethyl 5-(1H-indol-3-yl)-2-[2-methyl-1-[[2-(3-methylbutanoylamino)acetyl]amino]propyl]-1,3-oxazole-4-carboxylate;4-methylphenol
SMILESCOC(=O)c1nc(C(NC(=O)CNC(=O)CC(C)C)C(C)C)oc1-c1c[nH]c2ccccc12.Cc1ccc(O)cc1
InChIInChI=1S/C24H30N4O5.C7H8O/c1-13(2)10-18(29)26-12-19(30)27-20(14(3)4)23-28-21(24(31)32-5)22(33-23)16-11-25-17-9-7-6-8-15(16)17;1-6-2-4-7(8)5-3-6/h6-9,11,13-14,20,25H,10,12H2,1-5H3,(H,26,29)(H,27,30);2-5,8H,1H3
InChIKeyAYDZYOZNTOXAAR-UHFFFAOYSA-N
MW562.67 g/mol
LogP5.29
Rot. Bonds9

About methyl 5-(1H-indol-3-yl)-2-[2-methyl-1-[[2-(3-methylbutanoylamino)acetyl]amino]propyl]-1,3-oxazole-4-carboxylate;4-methylphenol

methyl 5-(1H-indol-3-yl)-2-[2-methyl-1-[[2-(3-methylbutanoylamino)acetyl]amino]propyl]-1,3-oxazole-4-carboxylate;4-methylphenol (PubChem CID 143887896) has the molecular formula C31H38N4O6 and a molecular weight of 562.67 g/mol. Its IUPAC name is methyl 5-(1H-indol-3-yl)-2-[2-methyl-1-[[2-(3-methylbutanoylamino)acetyl]amino]propyl]-1,3-oxazole-4-carboxylate;4-methylphenol.

Molecular Properties

Compound Namemethyl 5-(1H-indol-3-yl)-2-[2-methyl-1-[[2-(3-methylbutanoylamino)acetyl]amino]propyl]-1,3-oxazole-4-carboxylate;4-methylphenol
PubChem CID143887896
Molecular FormulaC31H38N4O6
Molecular Weight562.67 g/mol
Exact Mass562.28
IUPAC Namemethyl 5-(1H-indol-3-yl)-2-[2-methyl-1-[[2-(3-methylbutanoylamino)acetyl]amino]propyl]-1,3-oxazole-4-carboxylate;4-methylphenol
SMILESCOC(=O)c1nc(C(NC(=O)CNC(=O)CC(C)C)C(C)C)oc1-c1c[nH]c2ccccc12.Cc1ccc(O)cc1
InChIInChI=1S/C24H30N4O5.C7H8O/c1-13(2)10-18(29)26-12-19(30)27-20(14(3)4)23-28-21(24(31)32-5)22(33-23)16-11-25-17-9-7-6-8-15(16)17;1-6-2-4-7(8)5-3-6/h6-9,11,13-14,20,25H,10,12H2,1-5H3,(H,26,29)(H,27,30);2-5,8H,1H3
InChIKeyAYDZYOZNTOXAAR-UHFFFAOYSA-N
XLogP5.29
TPSA146.55 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.67
LogP ≤ 55.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[(1S)-2,2-dimethyl-1-(phenylmethoxycarbonylamino)propyl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylate
CID 70935275
methyl 5-(7-bromo-1H-indol-3-yl)-2-[(1S)-1-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-methylpropyl]-1,3-oxazole-4-carboxylate
CID 59595033
methyl 2-[(1S)-1-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2,2-dimethylpropyl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylate
CID 70935372
methyl 5-(7-bromo-1H-indol-3-yl)-2-[(1S)-1-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propyl]amino]-2-methylpropyl]-1,3-oxazole-4-carboxylate
CID 69088764
2-[1-(dimethylamino)-3-methylbutyl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylic acid
CID 157180375
2-[(1R,3R)-1-(dimethylamino)-3-methylpentyl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylic acid
CID 10689568
benzyl 5-(1H-indol-3-yl)-2-[(1S,3S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-oxazole-4-carboxylate
CID 10896583
2-(1H-indol-3-yl)-N-[(1S)-2-methyl-1-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)propyl]acetamide
CID 9187060
methyl 2-[(1S)-2,2-dimethyl-1-(phenylmethoxycarbonylamino)propyl]-5-(5-fluoro-1H-indol-3-yl)-1,3-oxazole-4-carboxylate;methyl (5S)-2-[(5-fluoro-1H-indol-3-yl)methyl]-6,6-dimethyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoate
CID 159141970
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-(4-methylphenyl)acetamide
CID 51205905
N-[[1-(1H-indol-3-yl)cyclopropyl]methyl]-3-methylbutanamide
CID 113084663
methyl 2-(1H-indol-3-yl)benzoate
CID 67678189

Frequently Asked Questions

What is the IUPAC name of methyl 5-(1H-indol-3-yl)-2-[2-methyl-1-[[2-(3-methylbutanoylamino)acetyl]amino]propyl]-1,3-oxazole-4-carboxylate;4-methylphenol?
The IUPAC name of methyl 5-(1H-indol-3-yl)-2-[2-methyl-1-[[2-(3-methylbutanoylamino)acetyl]amino]propyl]-1,3-oxazole-4-carboxylate;4-methylphenol (CID 143887896) is methyl 5-(1H-indol-3-yl)-2-[2-methyl-1-[[2-(3-methylbutanoylamino)acetyl]amino]propyl]-1,3-oxazole-4-carboxylate;4-methylphenol.
What is the SMILES notation for methyl 5-(1H-indol-3-yl)-2-[2-methyl-1-[[2-(3-methylbutanoylamino)acetyl]amino]propyl]-1,3-oxazole-4-carboxylate;4-methylphenol?
The canonical SMILES for methyl 5-(1H-indol-3-yl)-2-[2-methyl-1-[[2-(3-methylbutanoylamino)acetyl]amino]propyl]-1,3-oxazole-4-carboxylate;4-methylphenol is COC(=O)c1nc(C(NC(=O)CNC(=O)CC(C)C)C(C)C)oc1-c1c[nH]c2ccccc12.Cc1ccc(O)cc1.
What is the InChIKey of methyl 5-(1H-indol-3-yl)-2-[2-methyl-1-[[2-(3-methylbutanoylamino)acetyl]amino]propyl]-1,3-oxazole-4-carboxylate;4-methylphenol?
The InChIKey is AYDZYOZNTOXAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O5.C7H8O/c1-13(2)10-18(29)26-12-19(30)27-20(14(3)4)23-28-21(24(31)32-5)22(33-23)16-11-25-17-9-7-6-8-15(16)17;1-6-2-4-7(8)5-3-6/h6-9,11,13-14,20,25H,10,12H2,1-5H3,(H,26,29)(H,27,30);2-5,8H,1H3.
What are the key properties of methyl 5-(1H-indol-3-yl)-2-[2-methyl-1-[[2-(3-methylbutanoylamino)acetyl]amino]propyl]-1,3-oxazole-4-carboxylate;4-methylphenol?
methyl 5-(1H-indol-3-yl)-2-[2-methyl-1-[[2-(3-methylbutanoylamino)acetyl]amino]propyl]-1,3-oxazole-4-carboxylate;4-methylphenol has a molecular weight of 562.67 g/mol, XLogP of 5.29, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(1H-indol-3-yl)-2-[2-methyl-1-[[2-(3-methylbutanoylamino)acetyl]amino]propyl]-1,3-oxazole-4-carboxylate;4-methylphenol is sourced from PubChem (CID 143887896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).