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]-1-methylpyridin-2-one

C28H22F8N2O4S — CID 122678500

IUPAC5-[(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]-1-methylpyridin-2-one
SMILESCn1cc(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)ccc1=O
InChIInChI=1S/C28H22F8N2O4S/c1-37-15-17(3-11-23(37)39)24(40)38-13-12-25(43(41,42)20-7-5-19(29)6-8-20)21-9-4-18(14-16(21)2-10-22(25)38)26(30,27(31,32)33)28(34,35)36/h3-9,11,14-15,22H,2,10,12-13H2,1H3/t22-,25-/m1/s1
InChIKeyOVTLIBRJQHFICL-RCZVLFRGSA-N
MW634.55 g/mol
LogP5.34
Rot. Bonds4

About 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]-1-methylpyridin-2-one

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]-1-methylpyridin-2-one (PubChem CID 122678500) has the molecular formula C28H22F8N2O4S and a molecular weight of 634.55 g/mol. Its IUPAC name is 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]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[(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]-1-methylpyridin-2-one
PubChem CID122678500
Molecular FormulaC28H22F8N2O4S
Molecular Weight634.55 g/mol
Exact Mass634.12
IUPAC Name5-[(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]-1-methylpyridin-2-one
SMILESCn1cc(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)ccc1=O
InChIInChI=1S/C28H22F8N2O4S/c1-37-15-17(3-11-23(37)39)24(40)38-13-12-25(43(41,42)20-7-5-19(29)6-8-20)21-9-4-18(14-16(21)2-10-22(25)38)26(30,27(31,32)33)28(34,35)36/h3-9,11,14-15,22H,2,10,12-13H2,1H3/t22-,25-/m1/s1
InChIKeyOVTLIBRJQHFICL-RCZVLFRGSA-N
XLogP5.34
TPSA76.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.55
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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]-1-methylpyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-1-methylpyridin-2-one?
The IUPAC name of 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]-1-methylpyridin-2-one (CID 122678500) is 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]-1-methylpyridin-2-one.
What is the SMILES notation for 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]-1-methylpyridin-2-one?
The canonical SMILES for 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]-1-methylpyridin-2-one is Cn1cc(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)ccc1=O.
What is the InChIKey of 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]-1-methylpyridin-2-one?
The InChIKey is OVTLIBRJQHFICL-RCZVLFRGSA-N. The full InChI is InChI=1S/C28H22F8N2O4S/c1-37-15-17(3-11-23(37)39)24(40)38-13-12-25(43(41,42)20-7-5-19(29)6-8-20)21-9-4-18(14-16(21)2-10-22(25)38)26(30,27(31,32)33)28(34,35)36/h3-9,11,14-15,22H,2,10,12-13H2,1H3/t22-,25-/m1/s1.
What are the key properties of 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]-1-methylpyridin-2-one?
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]-1-methylpyridin-2-one has a molecular weight of 634.55 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-1-methylpyridin-2-one is sourced from PubChem (CID 122678500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).