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

C49H49N5O5 — CID 167613075

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

4-(1-propanoyl-2,3-dihydroindol-5-yl)benzoic acid;1-[4-(1-propanoyl-2,3-dihydroindol-5-yl)phenyl]-3-pyridin-4-ylpropan-1-one;pyridin-4-ylmethanamine (PubChem CID 167613075) has the molecular formula C49H49N5O5 and a molecular weight of 787.96 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-pyridin-4-ylpropan-1-one;pyridin-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-pyridin-4-ylpropan-1-one;pyridin-4-ylmethanamine
• PubChem CID: 167613075
• Molecular Formula: C49H49N5O5
• Molecular Weight: 787.96 g/mol
• Exact Mass: 787.37
• IUPAC Name: 4-(1-propanoyl-2,3-dihydroindol-5-yl)benzoic acid;1-[4-(1-propanoyl-2,3-dihydroindol-5-yl)phenyl]-3-pyridin-4-ylpropan-1-one;pyridin-4-ylmethanamine
• SMILES: CCC(=O)N1CCc2cc(-c3ccc(C(=O)CCc4ccncc4)cc3)ccc21.CCC(=O)N1CCc2cc(-c3ccc(C(=O)O)cc3)ccc21.NCc1ccncc1
• InChI: InChI=1S/C25H24N2O2.C18H17NO3.C6H8N2/c1-2-25(29)27-16-13-22-17-21(8-9-23(22)27)19-4-6-20(7-5-19)24(28)10-3-18-11-14-26-15-12-18;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;7-5-6-1-3-8-4-2-6/h4-9,11-12,14-15,17H,2-3,10,13,16H2,1H3;3-8,11H,2,9-10H2,1H3,(H,21,22);1-4H,5,7H2
• InChIKey: LIPIZXSLWPRMCU-UHFFFAOYSA-N
• XLogP: 8.75
• TPSA: 146.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.96
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-pyridin-4-ylpropan-1-one;pyridin-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-pyridin-4-ylpropan-1-one;pyridin-4-ylmethanamine (CID 167613075) is 4-(1-propanoyl-2,3-dihydroindol-5-yl)benzoic acid;1-[4-(1-propanoyl-2,3-dihydroindol-5-yl)phenyl]-3-pyridin-4-ylpropan-1-one;pyridin-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-pyridin-4-ylpropan-1-one;pyridin-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-pyridin-4-ylpropan-1-one;pyridin-4-ylmethanamine is CCC(=O)N1CCc2cc(-c3ccc(C(=O)CCc4ccncc4)cc3)ccc21.CCC(=O)N1CCc2cc(-c3ccc(C(=O)O)cc3)ccc21.NCc1ccncc1.

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-pyridin-4-ylpropan-1-one;pyridin-4-ylmethanamine?

The InChIKey is LIPIZXSLWPRMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O2.C18H17NO3.C6H8N2/c1-2-25(29)27-16-13-22-17-21(8-9-23(22)27)19-4-6-20(7-5-19)24(28)10-3-18-11-14-26-15-12-18;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;7-5-6-1-3-8-4-2-6/h4-9,11-12,14-15,17H,2-3,10,13,16H2,1H3;3-8,11H,2,9-10H2,1H3,(H,21,22);1-4H,5,7H2.

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-pyridin-4-ylpropan-1-one;pyridin-4-ylmethanamine?

4-(1-propanoyl-2,3-dihydroindol-5-yl)benzoic acid;1-[4-(1-propanoyl-2,3-dihydroindol-5-yl)phenyl]-3-pyridin-4-ylpropan-1-one;pyridin-4-ylmethanamine has a molecular weight of 787.96 g/mol, XLogP of 8.75, 10 rotatable bonds, 2 hydrogen bond donors, and 7 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-pyridin-4-ylpropan-1-one;pyridin-4-ylmethanamine is sourced from PubChem (CID 167613075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).