2-[(2S)-4-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-2-methylpiperazin-1-yl]acetic acid

C29H29F8N3O5S — CID 122669154

About 2-[(2S)-4-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-2-methylpiperazin-1-yl]acetic acid

2-[(2S)-4-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-2-methylpiperazin-1-yl]acetic acid (PubChem CID 122669154) has the molecular formula C29H29F8N3O5S and a molecular weight of 683.62 g/mol. Its IUPAC name is 2-[(2S)-4-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-2-methylpiperazin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2S)-4-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-2-methylpiperazin-1-yl]acetic acid
• PubChem CID: 122669154
• Molecular Formula: C29H29F8N3O5S
• Molecular Weight: 683.62 g/mol
• Exact Mass: 683.17
• IUPAC Name: 2-[(2S)-4-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-2-methylpiperazin-1-yl]acetic acid
• SMILES: C[C@H]1CN(C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CCN1CC(=O)O
• InChI: InChI=1S/C29H29F8N3O5S/c1-17-15-39(13-12-38(17)16-24(41)42)25(43)40-11-10-26(46(44,45)21-6-4-20(30)5-7-21)22-8-3-19(14-18(22)2-9-23(26)40)27(31,28(32,33)34)29(35,36)37/h3-8,14,17,23H,2,9-13,15-16H2,1H3,(H,41,42)/t17-,23+,26+/m0/s1
• InChIKey: AZOCQYRFZPNTLU-UIIQVKDUSA-N
• XLogP: 5.02
• TPSA: 98.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.62
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-2-methylpiperazin-1-yl]acetic acid?

The IUPAC name of 2-[(2S)-4-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-2-methylpiperazin-1-yl]acetic acid (CID 122669154) is 2-[(2S)-4-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-2-methylpiperazin-1-yl]acetic acid.

What is the SMILES notation for 2-[(2S)-4-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-2-methylpiperazin-1-yl]acetic acid?

The canonical SMILES for 2-[(2S)-4-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-2-methylpiperazin-1-yl]acetic acid is C[C@H]1CN(C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CCN1CC(=O)O.

What is the InChIKey of 2-[(2S)-4-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-2-methylpiperazin-1-yl]acetic acid?

The InChIKey is AZOCQYRFZPNTLU-UIIQVKDUSA-N. The full InChI is InChI=1S/C29H29F8N3O5S/c1-17-15-39(13-12-38(17)16-24(41)42)25(43)40-11-10-26(46(44,45)21-6-4-20(30)5-7-21)22-8-3-19(14-18(22)2-9-23(26)40)27(31,28(32,33)34)29(35,36)37/h3-8,14,17,23H,2,9-13,15-16H2,1H3,(H,41,42)/t17-,23+,26+/m0/s1.

What are the key properties of 2-[(2S)-4-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-2-methylpiperazin-1-yl]acetic acid?

2-[(2S)-4-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-2-methylpiperazin-1-yl]acetic acid has a molecular weight of 683.62 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-2-methylpiperazin-1-yl]acetic acid is sourced from PubChem (CID 122669154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).