2-[[4-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone

C29H33FN4O2S — CID 98420336

About 2-[[4-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone

2-[[4-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone (PubChem CID 98420336) has the molecular formula C29H33FN4O2S and a molecular weight of 520.67 g/mol. Its IUPAC name is 2-[[4-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[[4-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
• PubChem CID: 98420336
• Molecular Formula: C29H33FN4O2S
• Molecular Weight: 520.67 g/mol
• Exact Mass: 520.23
• IUPAC Name: 2-[[4-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
• SMILES: C[C@@H]1Cc2ccccc2N1C(=O)CSc1nnc(COc2ccccc2F)n1[C@@H](C)[C@@H]1C[C@@H]2CC[C@@H]1C2
• InChI: InChI=1S/C29H33FN4O2S/c1-18-13-22-7-3-5-9-25(22)33(18)28(35)17-37-29-32-31-27(16-36-26-10-6-4-8-24(26)30)34(29)19(2)23-15-20-11-12-21(23)14-20/h3-10,18-21,23H,11-17H2,1-2H3/t18-,19+,20-,21-,23+/m1/s1
• InChIKey: RXPJCOGSIXBIBV-RRPPUSTOSA-N
• XLogP: 6.06
• TPSA: 60.25 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.67
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone?

The IUPAC name of 2-[[4-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone (CID 98420336) is 2-[[4-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone.

What is the SMILES notation for 2-[[4-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone?

The canonical SMILES for 2-[[4-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone is C[C@@H]1Cc2ccccc2N1C(=O)CSc1nnc(COc2ccccc2F)n1[C@@H](C)[C@@H]1C[C@@H]2CC[C@@H]1C2.

What is the InChIKey of 2-[[4-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone?

The InChIKey is RXPJCOGSIXBIBV-RRPPUSTOSA-N. The full InChI is InChI=1S/C29H33FN4O2S/c1-18-13-22-7-3-5-9-25(22)33(18)28(35)17-37-29-32-31-27(16-36-26-10-6-4-8-24(26)30)34(29)19(2)23-15-20-11-12-21(23)14-20/h3-10,18-21,23H,11-17H2,1-2H3/t18-,19+,20-,21-,23+/m1/s1.

What are the key properties of 2-[[4-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone?

2-[[4-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone has a molecular weight of 520.67 g/mol, XLogP of 6.06, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone is sourced from PubChem (CID 98420336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).