6-[1-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-2-methylpiperidin-4-yl]-1-methylindole-3-carboxylic acid

C30H31Cl2N3O3 — CID 155388195

About 6-[1-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-2-methylpiperidin-4-yl]-1-methylindole-3-carboxylic acid

6-[1-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-2-methylpiperidin-4-yl]-1-methylindole-3-carboxylic acid (PubChem CID 155388195) has the molecular formula C30H31Cl2N3O3 and a molecular weight of 552.50 g/mol. Its IUPAC name is 6-[1-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-2-methylpiperidin-4-yl]-1-methylindole-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[1-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-2-methylpiperidin-4-yl]-1-methylindole-3-carboxylic acid
• PubChem CID: 155388195
• Molecular Formula: C30H31Cl2N3O3
• Molecular Weight: 552.50 g/mol
• Exact Mass: 551.17
• IUPAC Name: 6-[1-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-2-methylpiperidin-4-yl]-1-methylindole-3-carboxylic acid
• SMILES: CC1CC(c2ccc3c(C(=O)O)cn(C)c3c2)CCN1CCc1c(-c2c(Cl)cccc2Cl)noc1C1CC1
• InChI: InChI=1S/C30H31Cl2N3O3/c1-17-14-20(19-8-9-21-23(30(36)37)16-34(2)26(21)15-19)10-12-35(17)13-11-22-28(33-38-29(22)18-6-7-18)27-24(31)4-3-5-25(27)32/h3-5,8-9,15-18,20H,6-7,10-14H2,1-2H3,(H,36,37)
• InChIKey: ZTBMNHGRLKXZJY-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 71.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.50
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[1-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-2-methylpiperidin-4-yl]-1-methylindole-3-carboxylic acid?

The IUPAC name of 6-[1-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-2-methylpiperidin-4-yl]-1-methylindole-3-carboxylic acid (CID 155388195) is 6-[1-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-2-methylpiperidin-4-yl]-1-methylindole-3-carboxylic acid.

What is the SMILES notation for 6-[1-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-2-methylpiperidin-4-yl]-1-methylindole-3-carboxylic acid?

The canonical SMILES for 6-[1-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-2-methylpiperidin-4-yl]-1-methylindole-3-carboxylic acid is CC1CC(c2ccc3c(C(=O)O)cn(C)c3c2)CCN1CCc1c(-c2c(Cl)cccc2Cl)noc1C1CC1.

What is the InChIKey of 6-[1-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-2-methylpiperidin-4-yl]-1-methylindole-3-carboxylic acid?

The InChIKey is ZTBMNHGRLKXZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Cl2N3O3/c1-17-14-20(19-8-9-21-23(30(36)37)16-34(2)26(21)15-19)10-12-35(17)13-11-22-28(33-38-29(22)18-6-7-18)27-24(31)4-3-5-25(27)32/h3-5,8-9,15-18,20H,6-7,10-14H2,1-2H3,(H,36,37).

What are the key properties of 6-[1-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-2-methylpiperidin-4-yl]-1-methylindole-3-carboxylic acid?

6-[1-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-2-methylpiperidin-4-yl]-1-methylindole-3-carboxylic acid has a molecular weight of 552.50 g/mol, XLogP of 7.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-2-methylpiperidin-4-yl]-1-methylindole-3-carboxylic acid is sourced from PubChem (CID 155388195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).