3-amino-1-[3-[7-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-[4-(2-methoxypyrimidin-5-yl)phenyl]butan-1-one

C32H38FN5O3 — CID 75242178

About 3-amino-1-[3-[7-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-[4-(2-methoxypyrimidin-5-yl)phenyl]butan-1-one

3-amino-1-[3-[7-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-[4-(2-methoxypyrimidin-5-yl)phenyl]butan-1-one (PubChem CID 75242178) has the molecular formula C32H38FN5O3 and a molecular weight of 559.69 g/mol. Its IUPAC name is 3-amino-1-[3-[7-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-[4-(2-methoxypyrimidin-5-yl)phenyl]butan-1-one.

Molecular Properties

• Compound Name: 3-amino-1-[3-[7-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-[4-(2-methoxypyrimidin-5-yl)phenyl]butan-1-one
• PubChem CID: 75242178
• Molecular Formula: C32H38FN5O3
• Molecular Weight: 559.69 g/mol
• Exact Mass: 559.30
• IUPAC Name: 3-amino-1-[3-[7-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-[4-(2-methoxypyrimidin-5-yl)phenyl]butan-1-one
• SMILES: COCCCn1c(C2CCCN(C(=O)CC(N)Cc3ccc(-c4cnc(OC)nc4)cc3)C2)cc2cccc(F)c21
• InChI: InChI=1S/C32H38FN5O3/c1-40-15-5-14-38-29(17-24-6-3-8-28(33)31(24)38)25-7-4-13-37(21-25)30(39)18-27(34)16-22-9-11-23(12-10-22)26-19-35-32(41-2)36-20-26/h3,6,8-12,17,19-20,25,27H,4-5,7,13-16,18,21,34H2,1-2H3
• InChIKey: HHMIGJGNQCWWKT-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 95.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.69
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[3-[7-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-[4-(2-methoxypyrimidin-5-yl)phenyl]butan-1-one?

The IUPAC name of 3-amino-1-[3-[7-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-[4-(2-methoxypyrimidin-5-yl)phenyl]butan-1-one (CID 75242178) is 3-amino-1-[3-[7-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-[4-(2-methoxypyrimidin-5-yl)phenyl]butan-1-one.

What is the SMILES notation for 3-amino-1-[3-[7-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-[4-(2-methoxypyrimidin-5-yl)phenyl]butan-1-one?

The canonical SMILES for 3-amino-1-[3-[7-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-[4-(2-methoxypyrimidin-5-yl)phenyl]butan-1-one is COCCCn1c(C2CCCN(C(=O)CC(N)Cc3ccc(-c4cnc(OC)nc4)cc3)C2)cc2cccc(F)c21.

What is the InChIKey of 3-amino-1-[3-[7-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-[4-(2-methoxypyrimidin-5-yl)phenyl]butan-1-one?

The InChIKey is HHMIGJGNQCWWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38FN5O3/c1-40-15-5-14-38-29(17-24-6-3-8-28(33)31(24)38)25-7-4-13-37(21-25)30(39)18-27(34)16-22-9-11-23(12-10-22)26-19-35-32(41-2)36-20-26/h3,6,8-12,17,19-20,25,27H,4-5,7,13-16,18,21,34H2,1-2H3.

What are the key properties of 3-amino-1-[3-[7-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-[4-(2-methoxypyrimidin-5-yl)phenyl]butan-1-one?

3-amino-1-[3-[7-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-[4-(2-methoxypyrimidin-5-yl)phenyl]butan-1-one has a molecular weight of 559.69 g/mol, XLogP of 4.95, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-1-[3-[7-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-[4-(2-methoxypyrimidin-5-yl)phenyl]butan-1-one is sourced from PubChem (CID 75242178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).