3-cyclohexyl-1-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid

C38H39N3O4 — CID 142999593

About 3-cyclohexyl-1-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid

3-cyclohexyl-1-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid (PubChem CID 142999593) has the molecular formula C38H39N3O4 and a molecular weight of 601.75 g/mol. Its IUPAC name is 3-cyclohexyl-1-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid.

Molecular Properties

• Compound Name: 3-cyclohexyl-1-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid
• PubChem CID: 142999593
• Molecular Formula: C38H39N3O4
• Molecular Weight: 601.75 g/mol
• Exact Mass: 601.29
• IUPAC Name: 3-cyclohexyl-1-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid
• SMILES: CN(CCc1ccccn1)C(=O)Cn1c(-c2ccc(OCc3ccccc3)cc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21
• InChI: InChI=1S/C38H39N3O4/c1-40(23-21-31-14-8-9-22-39-31)35(42)25-41-34-24-30(38(43)44)17-20-33(34)36(28-12-6-3-7-13-28)37(41)29-15-18-32(19-16-29)45-26-27-10-4-2-5-11-27/h2,4-5,8-11,14-20,22,24,28H,3,6-7,12-13,21,23,25-26H2,1H3,(H,43,44)
• InChIKey: MJIQNIZFGNXYOU-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 84.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.75
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid?

The IUPAC name of 3-cyclohexyl-1-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid (CID 142999593) is 3-cyclohexyl-1-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid.

What is the SMILES notation for 3-cyclohexyl-1-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid?

The canonical SMILES for 3-cyclohexyl-1-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid is CN(CCc1ccccn1)C(=O)Cn1c(-c2ccc(OCc3ccccc3)cc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21.

What is the InChIKey of 3-cyclohexyl-1-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid?

The InChIKey is MJIQNIZFGNXYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39N3O4/c1-40(23-21-31-14-8-9-22-39-31)35(42)25-41-34-24-30(38(43)44)17-20-33(34)36(28-12-6-3-7-13-28)37(41)29-15-18-32(19-16-29)45-26-27-10-4-2-5-11-27/h2,4-5,8-11,14-20,22,24,28H,3,6-7,12-13,21,23,25-26H2,1H3,(H,43,44).

What are the key properties of 3-cyclohexyl-1-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid?

3-cyclohexyl-1-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid has a molecular weight of 601.75 g/mol, XLogP of 7.73, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclohexyl-1-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid is sourced from PubChem (CID 142999593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).