2-[[2-[(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]indol-3-yl]acetyl]amino]acetic acid

C25H22F8N2O5S — CID 122669102

IUPAC2-[[2-[(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]indol-3-yl]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CN1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIInChI=1S/C25H22F8N2O5S/c26-16-3-5-17(6-4-16)41(39,40)22-9-10-35(13-20(36)34-12-21(37)38)19(22)8-1-14-11-15(2-7-18(14)22)23(27,24(28,29)30)25(31,32)33/h2-7,11,19H,1,8-10,12-13H2,(H,34,36)(H,37,38)/t19-,22-/m1/s1
InChIKeyXUMHQYDIOXEKGF-DENIHFKCSA-N
MW614.51 g/mol
LogP4.01
Rot. Bonds7

About 2-[[2-[(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]indol-3-yl]acetyl]amino]acetic acid

2-[[2-[(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]indol-3-yl]acetyl]amino]acetic acid (PubChem CID 122669102) has the molecular formula C25H22F8N2O5S and a molecular weight of 614.51 g/mol. Its IUPAC name is 2-[[2-[(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]indol-3-yl]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(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]indol-3-yl]acetyl]amino]acetic acid
PubChem CID122669102
Molecular FormulaC25H22F8N2O5S
Molecular Weight614.51 g/mol
Exact Mass614.11
IUPAC Name2-[[2-[(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]indol-3-yl]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CN1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIInChI=1S/C25H22F8N2O5S/c26-16-3-5-17(6-4-16)41(39,40)22-9-10-35(13-20(36)34-12-21(37)38)19(22)8-1-14-11-15(2-7-18(14)22)23(27,24(28,29)30)25(31,32)33/h2-7,11,19H,1,8-10,12-13H2,(H,34,36)(H,37,38)/t19-,22-/m1/s1
InChIKeyXUMHQYDIOXEKGF-DENIHFKCSA-N
XLogP4.01
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.51
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[2-[(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]indol-3-yl]acetyl]amino]acetic acid with MolForge

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Related Compounds

(3R,5S)-3-fluoro-5-[(3aR,9bR)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]-1-(2-hydroxy-2-methylpropyl)pyrrolidin-2-one
CID 155289164
US10273259, Example 220
CID 122678945
US10273259, Example 230
CID 145995590
(3R,5S)-5-[(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]-3-fluoro-1-(2-hydroxyethyl)pyrrolidin-2-one
CID 162645392
(3R,5S)-5-[(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]-3-fluoro-1-(trideuteriomethyl)pyrrolidin-2-one
CID 162646277
(5S)-5-[(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]-3,3-difluoro-1-(trideuteriomethyl)pyrrolidin-2-one
CID 162653398
(3R,5S)-5-[(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]-3-fluoro-1-propan-2-ylpyrrolidin-2-one
CID 162660086
(3S,5S)-5-[(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]-3-fluoro-1-(trideuteriomethyl)pyrrolidin-2-one
CID 162664573
US10273259, Example 6
CID 122669042
US10273259, Example 721
CID 122669065
US10273259, Example 722
CID 122669125
US10273259, Example 818
CID 122669154

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(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]indol-3-yl]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[(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]indol-3-yl]acetyl]amino]acetic acid (CID 122669102) is 2-[[2-[(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]indol-3-yl]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[(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]indol-3-yl]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[(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]indol-3-yl]acetyl]amino]acetic acid is O=C(O)CNC(=O)CN1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12.
What is the InChIKey of 2-[[2-[(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]indol-3-yl]acetyl]amino]acetic acid?
The InChIKey is XUMHQYDIOXEKGF-DENIHFKCSA-N. The full InChI is InChI=1S/C25H22F8N2O5S/c26-16-3-5-17(6-4-16)41(39,40)22-9-10-35(13-20(36)34-12-21(37)38)19(22)8-1-14-11-15(2-7-18(14)22)23(27,24(28,29)30)25(31,32)33/h2-7,11,19H,1,8-10,12-13H2,(H,34,36)(H,37,38)/t19-,22-/m1/s1.
What are the key properties of 2-[[2-[(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]indol-3-yl]acetyl]amino]acetic acid?
2-[[2-[(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]indol-3-yl]acetyl]amino]acetic acid has a molecular weight of 614.51 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(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]indol-3-yl]acetyl]amino]acetic acid is sourced from PubChem (CID 122669102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).