1-[(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]-2-pyridin-4-ylethanone

C28H22F8N2O3S — CID 122679108

IUPAC1-[(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]-2-pyridin-4-ylethanone
SMILESO=C(Cc1ccncc1)N1CC[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/C28H22F8N2O3S/c29-20-3-5-21(6-4-20)42(40,41)25-11-14-38(24(39)15-17-9-12-37-13-10-17)23(25)8-1-18-16-19(2-7-22(18)25)26(30,27(31,32)33)28(34,35)36/h2-7,9-10,12-13,16,23H,1,8,11,14-15H2/t23-,25-/m1/s1
InChIKeySEDSNSRRZRDDNP-ILBGXUMGSA-N
MW618.55 g/mol
LogP5.97
Rot. Bonds5

About 1-[(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]-2-pyridin-4-ylethanone

1-[(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]-2-pyridin-4-ylethanone (PubChem CID 122679108) has the molecular formula C28H22F8N2O3S and a molecular weight of 618.55 g/mol. Its IUPAC name is 1-[(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]-2-pyridin-4-ylethanone.

Molecular Properties

Compound Name1-[(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]-2-pyridin-4-ylethanone
PubChem CID122679108
Molecular FormulaC28H22F8N2O3S
Molecular Weight618.55 g/mol
Exact Mass618.12
IUPAC Name1-[(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]-2-pyridin-4-ylethanone
SMILESO=C(Cc1ccncc1)N1CC[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/C28H22F8N2O3S/c29-20-3-5-21(6-4-20)42(40,41)25-11-14-38(24(39)15-17-9-12-37-13-10-17)23(25)8-1-18-16-19(2-7-22(18)25)26(30,27(31,32)33)28(34,35)36/h2-7,9-10,12-13,16,23H,1,8,11,14-15H2/t23-,25-/m1/s1
InChIKeySEDSNSRRZRDDNP-ILBGXUMGSA-N
XLogP5.97
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.55
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(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]-2-pyridin-4-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(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]-2-pyridin-4-ylethanone?
The IUPAC name of 1-[(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]-2-pyridin-4-ylethanone (CID 122679108) is 1-[(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]-2-pyridin-4-ylethanone.
What is the SMILES notation for 1-[(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]-2-pyridin-4-ylethanone?
The canonical SMILES for 1-[(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]-2-pyridin-4-ylethanone is O=C(Cc1ccncc1)N1CC[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 1-[(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]-2-pyridin-4-ylethanone?
The InChIKey is SEDSNSRRZRDDNP-ILBGXUMGSA-N. The full InChI is InChI=1S/C28H22F8N2O3S/c29-20-3-5-21(6-4-20)42(40,41)25-11-14-38(24(39)15-17-9-12-37-13-10-17)23(25)8-1-18-16-19(2-7-22(18)25)26(30,27(31,32)33)28(34,35)36/h2-7,9-10,12-13,16,23H,1,8,11,14-15H2/t23-,25-/m1/s1.
What are the key properties of 1-[(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]-2-pyridin-4-ylethanone?
1-[(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]-2-pyridin-4-ylethanone has a molecular weight of 618.55 g/mol, XLogP of 5.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(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]-2-pyridin-4-ylethanone is sourced from PubChem (CID 122679108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).