1-[4-[2-(2-cyclopropyl-5-fluoro-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]butan-2-one

C28H34FN3O — CID 159857564

About 1-[4-[2-(2-cyclopropyl-5-fluoro-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]butan-2-one

1-[4-[2-(2-cyclopropyl-5-fluoro-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]butan-2-one (PubChem CID 159857564) has the molecular formula C28H34FN3O and a molecular weight of 447.60 g/mol. Its IUPAC name is 1-[4-[2-(2-cyclopropyl-5-fluoro-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]butan-2-one.

Molecular Properties

• Compound Name: 1-[4-[2-(2-cyclopropyl-5-fluoro-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]butan-2-one
• PubChem CID: 159857564
• Molecular Formula: C28H34FN3O
• Molecular Weight: 447.60 g/mol
• Exact Mass: 447.27
• IUPAC Name: 1-[4-[2-(2-cyclopropyl-5-fluoro-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]butan-2-one
• SMILES: CCC(=O)CN1CCC(c2ccc3[nH]c(-c4cc(C5CC5)ncc4F)c(C(C)C)c3c2)CC1
• InChI: InChI=1S/C28H34FN3O/c1-4-21(33)16-32-11-9-18(10-12-32)20-7-8-25-23(13-20)27(17(2)3)28(31-25)22-14-26(19-5-6-19)30-15-24(22)29/h7-8,13-15,17-19,31H,4-6,9-12,16H2,1-3H3
• InChIKey: NQSJKOOJZRWGFX-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 48.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.60
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2-cyclopropyl-5-fluoro-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]butan-2-one?

The IUPAC name of 1-[4-[2-(2-cyclopropyl-5-fluoro-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]butan-2-one (CID 159857564) is 1-[4-[2-(2-cyclopropyl-5-fluoro-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]butan-2-one.

What is the SMILES notation for 1-[4-[2-(2-cyclopropyl-5-fluoro-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]butan-2-one?

The canonical SMILES for 1-[4-[2-(2-cyclopropyl-5-fluoro-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]butan-2-one is CCC(=O)CN1CCC(c2ccc3[nH]c(-c4cc(C5CC5)ncc4F)c(C(C)C)c3c2)CC1.

What is the InChIKey of 1-[4-[2-(2-cyclopropyl-5-fluoro-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]butan-2-one?

The InChIKey is NQSJKOOJZRWGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN3O/c1-4-21(33)16-32-11-9-18(10-12-32)20-7-8-25-23(13-20)27(17(2)3)28(31-25)22-14-26(19-5-6-19)30-15-24(22)29/h7-8,13-15,17-19,31H,4-6,9-12,16H2,1-3H3.

What are the key properties of 1-[4-[2-(2-cyclopropyl-5-fluoro-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]butan-2-one?

1-[4-[2-(2-cyclopropyl-5-fluoro-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]butan-2-one has a molecular weight of 447.60 g/mol, XLogP of 6.53, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-(2-cyclopropyl-5-fluoro-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]butan-2-one is sourced from PubChem (CID 159857564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).