(3S,5S)-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]-3-fluoro-1-(2-methoxyethyl)pyrrolidin-2-one

C30H32F6N2O3 — CID 122676230

IUPAC(3S,5S)-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]-3-fluoro-1-(2-methoxyethyl)pyrrolidin-2-one
SMILESCOCCN1C(=O)[C@@H](F)C[C@H]1C(=O)N1CC[C@@]2(Cc3ccc(F)cc3)c3ccc(C(C)(F)C(F)(F)F)cc3CC[C@@H]12
InChIInChI=1S/C30H32F6N2O3/c1-28(33,30(34,35)36)20-6-9-22-19(15-20)5-10-25-29(22,17-18-3-7-21(31)8-4-18)11-12-38(25)27(40)24-16-23(32)26(39)37(24)13-14-41-2/h3-4,6-9,15,23-25H,5,10-14,16-17H2,1-2H3/t23-,24-,25+,28?,29+/m0/s1
InChIKeyXJRBSLDTOYJHMB-HSUNUYJNSA-N
MW582.59 g/mol
LogP5.19
Rot. Bonds7

About (3S,5S)-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]-3-fluoro-1-(2-methoxyethyl)pyrrolidin-2-one

(3S,5S)-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]-3-fluoro-1-(2-methoxyethyl)pyrrolidin-2-one (PubChem CID 122676230) has the molecular formula C30H32F6N2O3 and a molecular weight of 582.59 g/mol. Its IUPAC name is (3S,5S)-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]-3-fluoro-1-(2-methoxyethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S,5S)-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]-3-fluoro-1-(2-methoxyethyl)pyrrolidin-2-one
PubChem CID122676230
Molecular FormulaC30H32F6N2O3
Molecular Weight582.59 g/mol
Exact Mass582.23
IUPAC Name(3S,5S)-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]-3-fluoro-1-(2-methoxyethyl)pyrrolidin-2-one
SMILESCOCCN1C(=O)[C@@H](F)C[C@H]1C(=O)N1CC[C@@]2(Cc3ccc(F)cc3)c3ccc(C(C)(F)C(F)(F)F)cc3CC[C@@H]12
InChIInChI=1S/C30H32F6N2O3/c1-28(33,30(34,35)36)20-6-9-22-19(15-20)5-10-25-29(22,17-18-3-7-21(31)8-4-18)11-12-38(25)27(40)24-16-23(32)26(39)37(24)13-14-41-2/h3-4,6-9,15,23-25H,5,10-14,16-17H2,1-2H3/t23-,24-,25+,28?,29+/m0/s1
InChIKeyXJRBSLDTOYJHMB-HSUNUYJNSA-N
XLogP5.19
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.59
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S,5S)-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]-3-fluoro-1-(2-methoxyethyl)pyrrolidin-2-one with MolForge

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Related Compounds

(6S)-6-[(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]-1-methylpiperidin-2-one
CID 122676760
[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4,4-difluorocyclohexyl)methanone
CID 122676403
2-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-oxoacetamide
CID 122676377
[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 122676333
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]benzene-1,3-dicarboxylic acid
CID 122676313
[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-[4-(2-hydroxypropan-2-yl)cyclohexyl]methanone
CID 122676206
[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-[1,1-dioxo-2-(trideuteriomethyl)-1,2-thiazolidin-3-yl]methanone
CID 122676218
1-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-3,3,3-trifluoro-2-(hydroxymethyl)propan-1-one
CID 122676435
[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dioxothiolan-3-yl)methanone
CID 122676360
3-[2-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 122676370
N-[6-[(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]spiro[3.3]heptan-2-yl]methanesulfonamide
CID 122676373
[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-morpholin-4-ylmethanone
CID 122676748

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-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]-3-fluoro-1-(2-methoxyethyl)pyrrolidin-2-one?
The IUPAC name of (3S,5S)-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]-3-fluoro-1-(2-methoxyethyl)pyrrolidin-2-one (CID 122676230) is (3S,5S)-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]-3-fluoro-1-(2-methoxyethyl)pyrrolidin-2-one.
What is the SMILES notation for (3S,5S)-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]-3-fluoro-1-(2-methoxyethyl)pyrrolidin-2-one?
The canonical SMILES for (3S,5S)-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]-3-fluoro-1-(2-methoxyethyl)pyrrolidin-2-one is COCCN1C(=O)[C@@H](F)C[C@H]1C(=O)N1CC[C@@]2(Cc3ccc(F)cc3)c3ccc(C(C)(F)C(F)(F)F)cc3CC[C@@H]12.
What is the InChIKey of (3S,5S)-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]-3-fluoro-1-(2-methoxyethyl)pyrrolidin-2-one?
The InChIKey is XJRBSLDTOYJHMB-HSUNUYJNSA-N. The full InChI is InChI=1S/C30H32F6N2O3/c1-28(33,30(34,35)36)20-6-9-22-19(15-20)5-10-25-29(22,17-18-3-7-21(31)8-4-18)11-12-38(25)27(40)24-16-23(32)26(39)37(24)13-14-41-2/h3-4,6-9,15,23-25H,5,10-14,16-17H2,1-2H3/t23-,24-,25+,28?,29+/m0/s1.
What are the key properties of (3S,5S)-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]-3-fluoro-1-(2-methoxyethyl)pyrrolidin-2-one?
(3S,5S)-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]-3-fluoro-1-(2-methoxyethyl)pyrrolidin-2-one has a molecular weight of 582.59 g/mol, XLogP of 5.19, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-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]-3-fluoro-1-(2-methoxyethyl)pyrrolidin-2-one is sourced from PubChem (CID 122676230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).