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

C47H47N7O5 — CID 167652605

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

4-(1-propanoyl-2,3-dihydroindol-5-yl)benzoic acid;1-[4-(1-propanoyl-2,3-dihydroindol-5-yl)phenyl]-3-pyrimidin-4-ylpropan-1-one;pyrimidin-4-ylmethanamine (PubChem CID 167652605) has the molecular formula C47H47N7O5 and a molecular weight of 789.94 g/mol. Its IUPAC name is 4-(1-propanoyl-2,3-dihydroindol-5-yl)benzoic acid;1-[4-(1-propanoyl-2,3-dihydroindol-5-yl)phenyl]-3-pyrimidin-4-ylpropan-1-one;pyrimidin-4-ylmethanamine.

Molecular Properties

• Compound Name: 4-(1-propanoyl-2,3-dihydroindol-5-yl)benzoic acid;1-[4-(1-propanoyl-2,3-dihydroindol-5-yl)phenyl]-3-pyrimidin-4-ylpropan-1-one;pyrimidin-4-ylmethanamine
• PubChem CID: 167652605
• Molecular Formula: C47H47N7O5
• Molecular Weight: 789.94 g/mol
• Exact Mass: 789.36
• IUPAC Name: 4-(1-propanoyl-2,3-dihydroindol-5-yl)benzoic acid;1-[4-(1-propanoyl-2,3-dihydroindol-5-yl)phenyl]-3-pyrimidin-4-ylpropan-1-one;pyrimidin-4-ylmethanamine
• SMILES: CCC(=O)N1CCc2cc(-c3ccc(C(=O)CCc4ccncn4)cc3)ccc21.CCC(=O)N1CCc2cc(-c3ccc(C(=O)O)cc3)ccc21.NCc1ccncn1
• InChI: InChI=1S/C24H23N3O2.C18H17NO3.C5H7N3/c1-2-24(29)27-14-12-20-15-19(7-9-22(20)27)17-3-5-18(6-4-17)23(28)10-8-21-11-13-25-16-26-21;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;6-3-5-1-2-7-4-8-5/h3-7,9,11,13,15-16H,2,8,10,12,14H2,1H3;3-8,11H,2,9-10H2,1H3,(H,21,22);1-2,4H,3,6H2
• InChIKey: QUEBUHJCOPVHIS-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 172.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.94
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-(1-propanoyl-2,3-dihydroindol-5-yl)benzoic acid;1-[4-(1-propanoyl-2,3-dihydroindol-5-yl)phenyl]-3-pyrimidin-4-ylpropan-1-one;pyrimidin-4-ylmethanamine (CID 167652605) is 4-(1-propanoyl-2,3-dihydroindol-5-yl)benzoic acid;1-[4-(1-propanoyl-2,3-dihydroindol-5-yl)phenyl]-3-pyrimidin-4-ylpropan-1-one;pyrimidin-4-ylmethanamine.

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

The canonical SMILES for 4-(1-propanoyl-2,3-dihydroindol-5-yl)benzoic acid;1-[4-(1-propanoyl-2,3-dihydroindol-5-yl)phenyl]-3-pyrimidin-4-ylpropan-1-one;pyrimidin-4-ylmethanamine is CCC(=O)N1CCc2cc(-c3ccc(C(=O)CCc4ccncn4)cc3)ccc21.CCC(=O)N1CCc2cc(-c3ccc(C(=O)O)cc3)ccc21.NCc1ccncn1.

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

The InChIKey is QUEBUHJCOPVHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2.C18H17NO3.C5H7N3/c1-2-24(29)27-14-12-20-15-19(7-9-22(20)27)17-3-5-18(6-4-17)23(28)10-8-21-11-13-25-16-26-21;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;6-3-5-1-2-7-4-8-5/h3-7,9,11,13,15-16H,2,8,10,12,14H2,1H3;3-8,11H,2,9-10H2,1H3,(H,21,22);1-2,4H,3,6H2.

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

4-(1-propanoyl-2,3-dihydroindol-5-yl)benzoic acid;1-[4-(1-propanoyl-2,3-dihydroindol-5-yl)phenyl]-3-pyrimidin-4-ylpropan-1-one;pyrimidin-4-ylmethanamine has a molecular weight of 789.94 g/mol, XLogP of 7.54, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-propanoyl-2,3-dihydroindol-5-yl)benzoic acid;1-[4-(1-propanoyl-2,3-dihydroindol-5-yl)phenyl]-3-pyrimidin-4-ylpropan-1-one;pyrimidin-4-ylmethanamine is sourced from PubChem (CID 167652605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).