5-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-2,3-dihydroisoindol-1-one

C31H27F5N2O2 — CID 122676308

IUPAC5-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-2,3-dihydroisoindol-1-one
SMILESCC(F)(c1ccc2c(c1)CC[C@H]1N(C(=O)c3ccc4c(c3)CNC4=O)CC[C@@]21Cc1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C31H27F5N2O2/c1-29(33,31(34,35)36)22-6-10-25-19(15-22)5-11-26-30(25,16-18-2-7-23(32)8-3-18)12-13-38(26)28(40)20-4-9-24-21(14-20)17-37-27(24)39/h2-4,6-10,14-15,26H,5,11-13,16-17H2,1H3,(H,37,39)/t26-,29?,30-/m1/s1
InChIKeyMGOZBLLTKKXMFA-PGEZTSDDSA-N
MW554.56 g/mol
LogP6.16
Rot. Bonds4

About 5-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-2,3-dihydroisoindol-1-one

5-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-2,3-dihydroisoindol-1-one (PubChem CID 122676308) has the molecular formula C31H27F5N2O2 and a molecular weight of 554.56 g/mol. Its IUPAC name is 5-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name5-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-2,3-dihydroisoindol-1-one
PubChem CID122676308
Molecular FormulaC31H27F5N2O2
Molecular Weight554.56 g/mol
Exact Mass554.20
IUPAC Name5-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-2,3-dihydroisoindol-1-one
SMILESCC(F)(c1ccc2c(c1)CC[C@H]1N(C(=O)c3ccc4c(c3)CNC4=O)CC[C@@]21Cc1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C31H27F5N2O2/c1-29(33,31(34,35)36)22-6-10-25-19(15-22)5-11-26-30(25,16-18-2-7-23(32)8-3-18)12-13-38(26)28(40)20-4-9-24-21(14-20)17-37-27(24)39/h2-4,6-10,14-15,26H,5,11-13,16-17H2,1H3,(H,37,39)/t26-,29?,30-/m1/s1
InChIKeyMGOZBLLTKKXMFA-PGEZTSDDSA-N
XLogP6.16
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.56
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-2,3-dihydroisoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-2,3-dihydroisoindol-1-one?
The IUPAC name of 5-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-2,3-dihydroisoindol-1-one (CID 122676308) is 5-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 5-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 5-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-2,3-dihydroisoindol-1-one is CC(F)(c1ccc2c(c1)CC[C@H]1N(C(=O)c3ccc4c(c3)CNC4=O)CC[C@@]21Cc1ccc(F)cc1)C(F)(F)F.
What is the InChIKey of 5-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-2,3-dihydroisoindol-1-one?
The InChIKey is MGOZBLLTKKXMFA-PGEZTSDDSA-N. The full InChI is InChI=1S/C31H27F5N2O2/c1-29(33,31(34,35)36)22-6-10-25-19(15-22)5-11-26-30(25,16-18-2-7-23(32)8-3-18)12-13-38(26)28(40)20-4-9-24-21(14-20)17-37-27(24)39/h2-4,6-10,14-15,26H,5,11-13,16-17H2,1H3,(H,37,39)/t26-,29?,30-/m1/s1.
What are the key properties of 5-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-2,3-dihydroisoindol-1-one?
5-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-2,3-dihydroisoindol-1-one has a molecular weight of 554.56 g/mol, XLogP of 6.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 122676308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).