2-[5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxo-1H-indol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxylic acid

C26H31ClFN5O4 — CID 67087600

IUPAC2-[5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxo-1H-indol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxylic acid
SMILESCCOc1ncccc1C1(C2CN(C3CCN(C)CC3)CCN2C(=O)O)C(=O)Nc2cc(F)c(Cl)cc21
InChIInChI=1S/C26H31ClFN5O4/c1-3-37-23-17(5-4-8-29-23)26(18-13-19(27)20(28)14-21(18)30-24(26)34)22-15-32(11-12-33(22)25(35)36)16-6-9-31(2)10-7-16/h4-5,8,13-14,16,22H,3,6-7,9-12,15H2,1-2H3,(H,30,34)(H,35,36)
InChIKeyJUFKFTYHJZWXQY-UHFFFAOYSA-N
MW532.02 g/mol
LogP3.27
Rot. Bonds5

About 2-[5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxo-1H-indol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxylic acid

2-[5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxo-1H-indol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxylic acid (PubChem CID 67087600) has the molecular formula C26H31ClFN5O4 and a molecular weight of 532.02 g/mol. Its IUPAC name is 2-[5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxo-1H-indol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name2-[5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxo-1H-indol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxylic acid
PubChem CID67087600
Molecular FormulaC26H31ClFN5O4
Molecular Weight532.02 g/mol
Exact Mass531.20
IUPAC Name2-[5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxo-1H-indol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxylic acid
SMILESCCOc1ncccc1C1(C2CN(C3CCN(C)CC3)CCN2C(=O)O)C(=O)Nc2cc(F)c(Cl)cc21
InChIInChI=1S/C26H31ClFN5O4/c1-3-37-23-17(5-4-8-29-23)26(18-13-19(27)20(28)14-21(18)30-24(26)34)22-15-32(11-12-33(22)25(35)36)16-6-9-31(2)10-7-16/h4-5,8,13-14,16,22H,3,6-7,9-12,15H2,1-2H3,(H,30,34)(H,35,36)
InChIKeyJUFKFTYHJZWXQY-UHFFFAOYSA-N
XLogP3.27
TPSA98.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.02
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxo-1H-indol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxylic acid?
The IUPAC name of 2-[5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxo-1H-indol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxylic acid (CID 67087600) is 2-[5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxo-1H-indol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxylic acid.
What is the SMILES notation for 2-[5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxo-1H-indol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxylic acid?
The canonical SMILES for 2-[5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxo-1H-indol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxylic acid is CCOc1ncccc1C1(C2CN(C3CCN(C)CC3)CCN2C(=O)O)C(=O)Nc2cc(F)c(Cl)cc21.
What is the InChIKey of 2-[5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxo-1H-indol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxylic acid?
The InChIKey is JUFKFTYHJZWXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClFN5O4/c1-3-37-23-17(5-4-8-29-23)26(18-13-19(27)20(28)14-21(18)30-24(26)34)22-15-32(11-12-33(22)25(35)36)16-6-9-31(2)10-7-16/h4-5,8,13-14,16,22H,3,6-7,9-12,15H2,1-2H3,(H,30,34)(H,35,36).
What are the key properties of 2-[5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxo-1H-indol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxylic acid?
2-[5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxo-1H-indol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxylic acid has a molecular weight of 532.02 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxo-1H-indol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxylic acid is sourced from PubChem (CID 67087600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).