2-(4-chlorophenyl)-2-[(3-methoxy-5-propoxyphenyl)methylamino]-1-[4-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone

C29H30ClF3N2O3 — CID 163574896

About 2-(4-chlorophenyl)-2-[(3-methoxy-5-propoxyphenyl)methylamino]-1-[4-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone

2-(4-chlorophenyl)-2-[(3-methoxy-5-propoxyphenyl)methylamino]-1-[4-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone (PubChem CID 163574896) has the molecular formula C29H30ClF3N2O3 and a molecular weight of 547.02 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-[(3-methoxy-5-propoxyphenyl)methylamino]-1-[4-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)-2-[(3-methoxy-5-propoxyphenyl)methylamino]-1-[4-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone
• PubChem CID: 163574896
• Molecular Formula: C29H30ClF3N2O3
• Molecular Weight: 547.02 g/mol
• Exact Mass: 546.19
• IUPAC Name: 2-(4-chlorophenyl)-2-[(3-methoxy-5-propoxyphenyl)methylamino]-1-[4-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone
• SMILES: CCCOc1cc(CNC(C(=O)N2CCc3c(C)cc(C(F)(F)F)cc32)c2ccc(Cl)cc2)cc(OC)c1
• InChI: InChI=1S/C29H30ClF3N2O3/c1-4-11-38-24-14-19(13-23(16-24)37-3)17-34-27(20-5-7-22(30)8-6-20)28(36)35-10-9-25-18(2)12-21(15-26(25)35)29(31,32)33/h5-8,12-16,27,34H,4,9-11,17H2,1-3H3
• InChIKey: GCPLTHWTLIZSJG-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.02
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-[(3-methoxy-5-propoxyphenyl)methylamino]-1-[4-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone?

The IUPAC name of 2-(4-chlorophenyl)-2-[(3-methoxy-5-propoxyphenyl)methylamino]-1-[4-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone (CID 163574896) is 2-(4-chlorophenyl)-2-[(3-methoxy-5-propoxyphenyl)methylamino]-1-[4-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone.

What is the SMILES notation for 2-(4-chlorophenyl)-2-[(3-methoxy-5-propoxyphenyl)methylamino]-1-[4-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone?

The canonical SMILES for 2-(4-chlorophenyl)-2-[(3-methoxy-5-propoxyphenyl)methylamino]-1-[4-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone is CCCOc1cc(CNC(C(=O)N2CCc3c(C)cc(C(F)(F)F)cc32)c2ccc(Cl)cc2)cc(OC)c1.

What is the InChIKey of 2-(4-chlorophenyl)-2-[(3-methoxy-5-propoxyphenyl)methylamino]-1-[4-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone?

The InChIKey is GCPLTHWTLIZSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClF3N2O3/c1-4-11-38-24-14-19(13-23(16-24)37-3)17-34-27(20-5-7-22(30)8-6-20)28(36)35-10-9-25-18(2)12-21(15-26(25)35)29(31,32)33/h5-8,12-16,27,34H,4,9-11,17H2,1-3H3.

What are the key properties of 2-(4-chlorophenyl)-2-[(3-methoxy-5-propoxyphenyl)methylamino]-1-[4-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone?

2-(4-chlorophenyl)-2-[(3-methoxy-5-propoxyphenyl)methylamino]-1-[4-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone has a molecular weight of 547.02 g/mol, XLogP of 6.88, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)-2-[(3-methoxy-5-propoxyphenyl)methylamino]-1-[4-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone is sourced from PubChem (CID 163574896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).