2-(4-chloro-2-propoxyphenyl)-2-[3-methoxy-5-(1,2,4-triazol-1-yl)anilino]-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone

C29H27ClF3N5O4 — CID 157074239

About 2-(4-chloro-2-propoxyphenyl)-2-[3-methoxy-5-(1,2,4-triazol-1-yl)anilino]-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone

2-(4-chloro-2-propoxyphenyl)-2-[3-methoxy-5-(1,2,4-triazol-1-yl)anilino]-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone (PubChem CID 157074239) has the molecular formula C29H27ClF3N5O4 and a molecular weight of 602.01 g/mol. Its IUPAC name is 2-(4-chloro-2-propoxyphenyl)-2-[3-methoxy-5-(1,2,4-triazol-1-yl)anilino]-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(4-chloro-2-propoxyphenyl)-2-[3-methoxy-5-(1,2,4-triazol-1-yl)anilino]-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone
• PubChem CID: 157074239
• Molecular Formula: C29H27ClF3N5O4
• Molecular Weight: 602.01 g/mol
• Exact Mass: 601.17
• IUPAC Name: 2-(4-chloro-2-propoxyphenyl)-2-[3-methoxy-5-(1,2,4-triazol-1-yl)anilino]-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone
• SMILES: CCCOc1cc(Cl)ccc1C(Nc1cc(OC)cc(-n2cncn2)c1)C(=O)N1CCc2ccc(OC(F)(F)F)cc21
• InChI: InChI=1S/C29H27ClF3N5O4/c1-3-10-41-26-11-19(30)5-7-24(26)27(36-20-12-21(14-23(13-20)40-2)38-17-34-16-35-38)28(39)37-9-8-18-4-6-22(15-25(18)37)42-29(31,32)33/h4-7,11-17,27,36H,3,8-10H2,1-2H3
• InChIKey: FDLXUKUVAFJWKU-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 90.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.01
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-propoxyphenyl)-2-[3-methoxy-5-(1,2,4-triazol-1-yl)anilino]-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone?

The IUPAC name of 2-(4-chloro-2-propoxyphenyl)-2-[3-methoxy-5-(1,2,4-triazol-1-yl)anilino]-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone (CID 157074239) is 2-(4-chloro-2-propoxyphenyl)-2-[3-methoxy-5-(1,2,4-triazol-1-yl)anilino]-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone.

What is the SMILES notation for 2-(4-chloro-2-propoxyphenyl)-2-[3-methoxy-5-(1,2,4-triazol-1-yl)anilino]-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone?

The canonical SMILES for 2-(4-chloro-2-propoxyphenyl)-2-[3-methoxy-5-(1,2,4-triazol-1-yl)anilino]-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone is CCCOc1cc(Cl)ccc1C(Nc1cc(OC)cc(-n2cncn2)c1)C(=O)N1CCc2ccc(OC(F)(F)F)cc21.

What is the InChIKey of 2-(4-chloro-2-propoxyphenyl)-2-[3-methoxy-5-(1,2,4-triazol-1-yl)anilino]-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone?

The InChIKey is FDLXUKUVAFJWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClF3N5O4/c1-3-10-41-26-11-19(30)5-7-24(26)27(36-20-12-21(14-23(13-20)40-2)38-17-34-16-35-38)28(39)37-9-8-18-4-6-22(15-25(18)37)42-29(31,32)33/h4-7,11-17,27,36H,3,8-10H2,1-2H3.

What are the key properties of 2-(4-chloro-2-propoxyphenyl)-2-[3-methoxy-5-(1,2,4-triazol-1-yl)anilino]-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone?

2-(4-chloro-2-propoxyphenyl)-2-[3-methoxy-5-(1,2,4-triazol-1-yl)anilino]-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone has a molecular weight of 602.01 g/mol, XLogP of 6.36, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chloro-2-propoxyphenyl)-2-[3-methoxy-5-(1,2,4-triazol-1-yl)anilino]-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone is sourced from PubChem (CID 157074239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).