3-cyclohexyl-2-[2-(2-ethoxy-4-methylpyrimidin-5-yl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid

C37H39N5O5 — CID 11563605

About 3-cyclohexyl-2-[2-(2-ethoxy-4-methylpyrimidin-5-yl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid

3-cyclohexyl-2-[2-(2-ethoxy-4-methylpyrimidin-5-yl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid (PubChem CID 11563605) has the molecular formula C37H39N5O5 and a molecular weight of 633.75 g/mol. Its IUPAC name is 3-cyclohexyl-2-[2-(2-ethoxy-4-methylpyrimidin-5-yl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid.

Molecular Properties

• Compound Name: 3-cyclohexyl-2-[2-(2-ethoxy-4-methylpyrimidin-5-yl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid
• PubChem CID: 11563605
• Molecular Formula: C37H39N5O5
• Molecular Weight: 633.75 g/mol
• Exact Mass: 633.30
• IUPAC Name: 3-cyclohexyl-2-[2-(2-ethoxy-4-methylpyrimidin-5-yl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid
• SMILES: CCOc1ncc(-c2ccc3cc(-c4c(C5CCCCC5)c5ccc(C(=O)O)cc5n4CC(=O)N4CCOCC4)ccc3n2)c(C)n1
• InChI: InChI=1S/C37H39N5O5/c1-3-47-37-38-21-29(23(2)39-37)31-14-10-25-19-26(11-13-30(25)40-31)35-34(24-7-5-4-6-8-24)28-12-9-27(36(44)45)20-32(28)42(35)22-33(43)41-15-17-46-18-16-41/h9-14,19-21,24H,3-8,15-18,22H2,1-2H3,(H,44,45)
• InChIKey: ATCRWMFCMFEABX-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 119.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.75
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2-[2-(2-ethoxy-4-methylpyrimidin-5-yl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid?

The IUPAC name of 3-cyclohexyl-2-[2-(2-ethoxy-4-methylpyrimidin-5-yl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid (CID 11563605) is 3-cyclohexyl-2-[2-(2-ethoxy-4-methylpyrimidin-5-yl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid.

What is the SMILES notation for 3-cyclohexyl-2-[2-(2-ethoxy-4-methylpyrimidin-5-yl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid?

The canonical SMILES for 3-cyclohexyl-2-[2-(2-ethoxy-4-methylpyrimidin-5-yl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid is CCOc1ncc(-c2ccc3cc(-c4c(C5CCCCC5)c5ccc(C(=O)O)cc5n4CC(=O)N4CCOCC4)ccc3n2)c(C)n1.

What is the InChIKey of 3-cyclohexyl-2-[2-(2-ethoxy-4-methylpyrimidin-5-yl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid?

The InChIKey is ATCRWMFCMFEABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N5O5/c1-3-47-37-38-21-29(23(2)39-37)31-14-10-25-19-26(11-13-30(25)40-31)35-34(24-7-5-4-6-8-24)28-12-9-27(36(44)45)20-32(28)42(35)22-33(43)41-15-17-46-18-16-41/h9-14,19-21,24H,3-8,15-18,22H2,1-2H3,(H,44,45).

What are the key properties of 3-cyclohexyl-2-[2-(2-ethoxy-4-methylpyrimidin-5-yl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid?

3-cyclohexyl-2-[2-(2-ethoxy-4-methylpyrimidin-5-yl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid has a molecular weight of 633.75 g/mol, XLogP of 6.63, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclohexyl-2-[2-(2-ethoxy-4-methylpyrimidin-5-yl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid is sourced from PubChem (CID 11563605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).