5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-3-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]-1H-indol-2-one

C27H33ClFN5O3 — CID 67087506

About 5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-3-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]-1H-indol-2-one

5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-3-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]-1H-indol-2-one (PubChem CID 67087506) has the molecular formula C27H33ClFN5O3 and a molecular weight of 530.04 g/mol. Its IUPAC name is 5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-3-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]-1H-indol-2-one.

Molecular Properties

• Compound Name: 5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-3-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]-1H-indol-2-one
• PubChem CID: 67087506
• Molecular Formula: C27H33ClFN5O3
• Molecular Weight: 530.04 g/mol
• Exact Mass: 529.23
• IUPAC Name: 5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-3-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]-1H-indol-2-one
• SMILES: CCOc1ncccc1C1(CC(=O)N2CCN(C3CCN(C)CC3)CC2)C(=O)Nc2cc(F)c(Cl)cc21
• InChI: InChI=1S/C27H33ClFN5O3/c1-3-37-25-19(5-4-8-30-25)27(20-15-21(28)22(29)16-23(20)31-26(27)36)17-24(35)34-13-11-33(12-14-34)18-6-9-32(2)10-7-18/h4-5,8,15-16,18H,3,6-7,9-14,17H2,1-2H3,(H,31,36)
• InChIKey: YPDQSGPQMYTWAJ-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 78.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.04
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-3-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]-1H-indol-2-one?

The IUPAC name of 5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-3-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]-1H-indol-2-one (CID 67087506) is 5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-3-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]-1H-indol-2-one.

What is the SMILES notation for 5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-3-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]-1H-indol-2-one?

The canonical SMILES for 5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-3-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]-1H-indol-2-one is CCOc1ncccc1C1(CC(=O)N2CCN(C3CCN(C)CC3)CC2)C(=O)Nc2cc(F)c(Cl)cc21.

What is the InChIKey of 5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-3-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]-1H-indol-2-one?

The InChIKey is YPDQSGPQMYTWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClFN5O3/c1-3-37-25-19(5-4-8-30-25)27(20-15-21(28)22(29)16-23(20)31-26(27)36)17-24(35)34-13-11-33(12-14-34)18-6-9-32(2)10-7-18/h4-5,8,15-16,18H,3,6-7,9-14,17H2,1-2H3,(H,31,36).

What are the key properties of 5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-3-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]-1H-indol-2-one?

5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-3-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]-1H-indol-2-one has a molecular weight of 530.04 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-3-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]-1H-indol-2-one is sourced from PubChem (CID 67087506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).