4-chloro-5-methoxy-2,3-dihydro-1H-indole;(4-chloro-5-methoxy-2,3-dihydroindol-1-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone

C29H29Cl2F3N2O6S — CID 161473182

About 4-chloro-5-methoxy-2,3-dihydro-1H-indole;(4-chloro-5-methoxy-2,3-dihydroindol-1-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone

4-chloro-5-methoxy-2,3-dihydro-1H-indole;(4-chloro-5-methoxy-2,3-dihydroindol-1-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone (PubChem CID 161473182) has the molecular formula C29H29Cl2F3N2O6S and a molecular weight of 661.53 g/mol. Its IUPAC name is 4-chloro-5-methoxy-2,3-dihydro-1H-indole;(4-chloro-5-methoxy-2,3-dihydroindol-1-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone.

Molecular Properties

• Compound Name: 4-chloro-5-methoxy-2,3-dihydro-1H-indole;(4-chloro-5-methoxy-2,3-dihydroindol-1-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone
• PubChem CID: 161473182
• Molecular Formula: C29H29Cl2F3N2O6S
• Molecular Weight: 661.53 g/mol
• Exact Mass: 660.11
• IUPAC Name: 4-chloro-5-methoxy-2,3-dihydro-1H-indole;(4-chloro-5-methoxy-2,3-dihydroindol-1-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone
• SMILES: COc1ccc2c(c1Cl)CCN2.COc1ccc2c(c1Cl)CCN2C(=O)c1cc(S(C)(=O)=O)ccc1O[C@@H](C)C(F)(F)F
• InChI: InChI=1S/C20H19ClF3NO5S.C9H10ClNO/c1-11(20(22,23)24)30-16-6-4-12(31(3,27)28)10-14(16)19(26)25-9-8-13-15(25)5-7-17(29-2)18(13)21;1-12-8-3-2-7-6(9(8)10)4-5-11-7/h4-7,10-11H,8-9H2,1-3H3;2-3,11H,4-5H2,1H3/t11-;/m0./s1
• InChIKey: WDJAEMBHOZAQRG-MERQFXBCSA-N
• XLogP: 6.60
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.53
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-methoxy-2,3-dihydro-1H-indole;(4-chloro-5-methoxy-2,3-dihydroindol-1-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone?

The IUPAC name of 4-chloro-5-methoxy-2,3-dihydro-1H-indole;(4-chloro-5-methoxy-2,3-dihydroindol-1-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone (CID 161473182) is 4-chloro-5-methoxy-2,3-dihydro-1H-indole;(4-chloro-5-methoxy-2,3-dihydroindol-1-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone.

What is the SMILES notation for 4-chloro-5-methoxy-2,3-dihydro-1H-indole;(4-chloro-5-methoxy-2,3-dihydroindol-1-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone?

The canonical SMILES for 4-chloro-5-methoxy-2,3-dihydro-1H-indole;(4-chloro-5-methoxy-2,3-dihydroindol-1-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone is COc1ccc2c(c1Cl)CCN2.COc1ccc2c(c1Cl)CCN2C(=O)c1cc(S(C)(=O)=O)ccc1O[C@@H](C)C(F)(F)F.

What is the InChIKey of 4-chloro-5-methoxy-2,3-dihydro-1H-indole;(4-chloro-5-methoxy-2,3-dihydroindol-1-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone?

The InChIKey is WDJAEMBHOZAQRG-MERQFXBCSA-N. The full InChI is InChI=1S/C20H19ClF3NO5S.C9H10ClNO/c1-11(20(22,23)24)30-16-6-4-12(31(3,27)28)10-14(16)19(26)25-9-8-13-15(25)5-7-17(29-2)18(13)21;1-12-8-3-2-7-6(9(8)10)4-5-11-7/h4-7,10-11H,8-9H2,1-3H3;2-3,11H,4-5H2,1H3/t11-;/m0./s1.

What are the key properties of 4-chloro-5-methoxy-2,3-dihydro-1H-indole;(4-chloro-5-methoxy-2,3-dihydroindol-1-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone?

4-chloro-5-methoxy-2,3-dihydro-1H-indole;(4-chloro-5-methoxy-2,3-dihydroindol-1-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone has a molecular weight of 661.53 g/mol, XLogP of 6.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-5-methoxy-2,3-dihydro-1H-indole;(4-chloro-5-methoxy-2,3-dihydroindol-1-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone is sourced from PubChem (CID 161473182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).