1,3-oxazol-5-ylmethanamine;3-(1,3-oxazol-5-yl)-1-[4-(1-propanoyl-2,3-dihydroindol-5-yl)phenyl]propan-1-one;4-(1-propanoyl-2,3-dihydroindol-5-yl)benzoic acid

C45H45N5O7 — CID 167607946

About 1,3-oxazol-5-ylmethanamine;3-(1,3-oxazol-5-yl)-1-[4-(1-propanoyl-2,3-dihydroindol-5-yl)phenyl]propan-1-one;4-(1-propanoyl-2,3-dihydroindol-5-yl)benzoic acid

1,3-oxazol-5-ylmethanamine;3-(1,3-oxazol-5-yl)-1-[4-(1-propanoyl-2,3-dihydroindol-5-yl)phenyl]propan-1-one;4-(1-propanoyl-2,3-dihydroindol-5-yl)benzoic acid (PubChem CID 167607946) has the molecular formula C45H45N5O7 and a molecular weight of 767.88 g/mol. Its IUPAC name is 1,3-oxazol-5-ylmethanamine;3-(1,3-oxazol-5-yl)-1-[4-(1-propanoyl-2,3-dihydroindol-5-yl)phenyl]propan-1-one;4-(1-propanoyl-2,3-dihydroindol-5-yl)benzoic acid.

Molecular Properties

• Compound Name: 1,3-oxazol-5-ylmethanamine;3-(1,3-oxazol-5-yl)-1-[4-(1-propanoyl-2,3-dihydroindol-5-yl)phenyl]propan-1-one;4-(1-propanoyl-2,3-dihydroindol-5-yl)benzoic acid
• PubChem CID: 167607946
• Molecular Formula: C45H45N5O7
• Molecular Weight: 767.88 g/mol
• Exact Mass: 767.33
• IUPAC Name: 1,3-oxazol-5-ylmethanamine;3-(1,3-oxazol-5-yl)-1-[4-(1-propanoyl-2,3-dihydroindol-5-yl)phenyl]propan-1-one;4-(1-propanoyl-2,3-dihydroindol-5-yl)benzoic acid
• SMILES: CCC(=O)N1CCc2cc(-c3ccc(C(=O)CCc4cnco4)cc3)ccc21.CCC(=O)N1CCc2cc(-c3ccc(C(=O)O)cc3)ccc21.NCc1cnco1
• InChI: InChI=1S/C23H22N2O3.C18H17NO3.C4H6N2O/c1-2-23(27)25-12-11-19-13-18(7-9-21(19)25)16-3-5-17(6-4-16)22(26)10-8-20-14-24-15-28-20;1-2-17(20)19-10-9-15-11-14(7-8-16(15)19)12-3-5-13(6-4-12)18(21)22;5-1-4-2-6-3-7-4/h3-7,9,13-15H,2,8,10-12H2,1H3;3-8,11H,2,9-10H2,1H3,(H,21,22);2-3H,1,5H2
• InChIKey: KQJWVAJVBOMHTR-UHFFFAOYSA-N
• XLogP: 7.94
• TPSA: 173.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.88
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1,3-oxazol-5-ylmethanamine;3-(1,3-oxazol-5-yl)-1-[4-(1-propanoyl-2,3-dihydroindol-5-yl)phenyl]propan-1-one;4-(1-propanoyl-2,3-dihydroindol-5-yl)benzoic acid?

The IUPAC name of 1,3-oxazol-5-ylmethanamine;3-(1,3-oxazol-5-yl)-1-[4-(1-propanoyl-2,3-dihydroindol-5-yl)phenyl]propan-1-one;4-(1-propanoyl-2,3-dihydroindol-5-yl)benzoic acid (CID 167607946) is 1,3-oxazol-5-ylmethanamine;3-(1,3-oxazol-5-yl)-1-[4-(1-propanoyl-2,3-dihydroindol-5-yl)phenyl]propan-1-one;4-(1-propanoyl-2,3-dihydroindol-5-yl)benzoic acid.

What is the SMILES notation for 1,3-oxazol-5-ylmethanamine;3-(1,3-oxazol-5-yl)-1-[4-(1-propanoyl-2,3-dihydroindol-5-yl)phenyl]propan-1-one;4-(1-propanoyl-2,3-dihydroindol-5-yl)benzoic acid?

The canonical SMILES for 1,3-oxazol-5-ylmethanamine;3-(1,3-oxazol-5-yl)-1-[4-(1-propanoyl-2,3-dihydroindol-5-yl)phenyl]propan-1-one;4-(1-propanoyl-2,3-dihydroindol-5-yl)benzoic acid is CCC(=O)N1CCc2cc(-c3ccc(C(=O)CCc4cnco4)cc3)ccc21.CCC(=O)N1CCc2cc(-c3ccc(C(=O)O)cc3)ccc21.NCc1cnco1.

What is the InChIKey of 1,3-oxazol-5-ylmethanamine;3-(1,3-oxazol-5-yl)-1-[4-(1-propanoyl-2,3-dihydroindol-5-yl)phenyl]propan-1-one;4-(1-propanoyl-2,3-dihydroindol-5-yl)benzoic acid?

The InChIKey is KQJWVAJVBOMHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3.C18H17NO3.C4H6N2O/c1-2-23(27)25-12-11-19-13-18(7-9-21(19)25)16-3-5-17(6-4-16)22(26)10-8-20-14-24-15-28-20;1-2-17(20)19-10-9-15-11-14(7-8-16(15)19)12-3-5-13(6-4-12)18(21)22;5-1-4-2-6-3-7-4/h3-7,9,13-15H,2,8,10-12H2,1H3;3-8,11H,2,9-10H2,1H3,(H,21,22);2-3H,1,5H2.

What are the key properties of 1,3-oxazol-5-ylmethanamine;3-(1,3-oxazol-5-yl)-1-[4-(1-propanoyl-2,3-dihydroindol-5-yl)phenyl]propan-1-one;4-(1-propanoyl-2,3-dihydroindol-5-yl)benzoic acid?

1,3-oxazol-5-ylmethanamine;3-(1,3-oxazol-5-yl)-1-[4-(1-propanoyl-2,3-dihydroindol-5-yl)phenyl]propan-1-one;4-(1-propanoyl-2,3-dihydroindol-5-yl)benzoic acid has a molecular weight of 767.88 g/mol, XLogP of 7.94, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-oxazol-5-ylmethanamine;3-(1,3-oxazol-5-yl)-1-[4-(1-propanoyl-2,3-dihydroindol-5-yl)phenyl]propan-1-one;4-(1-propanoyl-2,3-dihydroindol-5-yl)benzoic acid is sourced from PubChem (CID 167607946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).