1-[[5-fluoro-7-(2-methylpropyl)-3a,7a-dihydro-1H-indol-2-yl]methyl]-3-[(E)-6-oxo-6-pyrrolidin-1-ylhex-4-enyl]pyridin-2-one

C28H36FN3O2 — CID 170075543

IUPAC1-[[5-fluoro-7-(2-methylpropyl)-3a,7a-dihydro-1H-indol-2-yl]methyl]-3-[(E)-6-oxo-6-pyrrolidin-1-ylhex-4-enyl]pyridin-2-one
SMILESCC(C)CC1=CC(F)=CC2C=C(Cn3cccc(CCC/C=C/C(=O)N4CCCC4)c3=O)NC12
InChIInChI=1S/C28H36FN3O2/c1-20(2)15-22-16-24(29)17-23-18-25(30-27(22)23)19-32-14-8-10-21(28(32)34)9-4-3-5-11-26(33)31-12-6-7-13-31/h5,8,10-11,14,16-18,20,23,27,30H,3-4,6-7,9,12-13,15,19H2,1-2H3/b11-5+
InChIKeyMFLLTSFUWXDRMD-VZUCSPMQSA-N
MW465.61 g/mol
LogP4.66
Rot. Bonds9

About 1-[[5-fluoro-7-(2-methylpropyl)-3a,7a-dihydro-1H-indol-2-yl]methyl]-3-[(E)-6-oxo-6-pyrrolidin-1-ylhex-4-enyl]pyridin-2-one

1-[[5-fluoro-7-(2-methylpropyl)-3a,7a-dihydro-1H-indol-2-yl]methyl]-3-[(E)-6-oxo-6-pyrrolidin-1-ylhex-4-enyl]pyridin-2-one (PubChem CID 170075543) has the molecular formula C28H36FN3O2 and a molecular weight of 465.61 g/mol. Its IUPAC name is 1-[[5-fluoro-7-(2-methylpropyl)-3a,7a-dihydro-1H-indol-2-yl]methyl]-3-[(E)-6-oxo-6-pyrrolidin-1-ylhex-4-enyl]pyridin-2-one.

Molecular Properties

Compound Name1-[[5-fluoro-7-(2-methylpropyl)-3a,7a-dihydro-1H-indol-2-yl]methyl]-3-[(E)-6-oxo-6-pyrrolidin-1-ylhex-4-enyl]pyridin-2-one
PubChem CID170075543
Molecular FormulaC28H36FN3O2
Molecular Weight465.61 g/mol
Exact Mass465.28
IUPAC Name1-[[5-fluoro-7-(2-methylpropyl)-3a,7a-dihydro-1H-indol-2-yl]methyl]-3-[(E)-6-oxo-6-pyrrolidin-1-ylhex-4-enyl]pyridin-2-one
SMILESCC(C)CC1=CC(F)=CC2C=C(Cn3cccc(CCC/C=C/C(=O)N4CCCC4)c3=O)NC12
InChIInChI=1S/C28H36FN3O2/c1-20(2)15-22-16-24(29)17-23-18-25(30-27(22)23)19-32-14-8-10-21(28(32)34)9-4-3-5-11-26(33)31-12-6-7-13-31/h5,8,10-11,14,16-18,20,23,27,30H,3-4,6-7,9,12-13,15,19H2,1-2H3/b11-5+
InChIKeyMFLLTSFUWXDRMD-VZUCSPMQSA-N
XLogP4.66
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.61
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[[5-fluoro-7-(2-methylpropyl)-3a,7a-dihydro-1H-indol-2-yl]methyl]-3-[(E)-6-oxo-6-pyrrolidin-1-ylhex-4-enyl]pyridin-2-one with MolForge

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Related Compounds

(2E,4E)-2-(6-amino-3,5-dimethylcyclohexa-1,3-dien-1-yl)-N-methyl-N-[(2S)-1-pyrrolidin-1-ylbutan-2-yl]-4-[[5-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]methylamino]hexa-2,4-dienamide;ethane
CID 142941313
(E)-3-[(5Z,7Z)-7-ethyl-3,4-dihydro-2H-stibonin-8-yl]-N-[1-[4-(4-fluorocyclohexa-2,4-dien-1-yl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propan-2-yl]-2-methylprop-2-enamide
CID 144647345
(2E,4E)-2-(6-amino-3,5-dimethylcyclohexa-1,3-dien-1-yl)-N-methyl-N-[(2S)-1-pyrrolidin-1-ylbutan-2-yl]-4-[[5-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]methylamino]hexa-2,4-dienamide
CID 142941314
N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[(6-methyl-2-oxo-1,2-dihydropyridin-4-yl)carbonyl]piperidin-4-yl}propanamide
CID 72902343
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-[1-(2-methyl-6-oxo-1H-pyridine-4-carbonyl)piperidin-4-yl]propanamide
CID 97279772
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[1-(2-methyl-6-oxo-1H-pyridine-4-carbonyl)piperidin-4-yl]propanamide
CID 97279773

Frequently Asked Questions

What is the IUPAC name of 1-[[5-fluoro-7-(2-methylpropyl)-3a,7a-dihydro-1H-indol-2-yl]methyl]-3-[(E)-6-oxo-6-pyrrolidin-1-ylhex-4-enyl]pyridin-2-one?
The IUPAC name of 1-[[5-fluoro-7-(2-methylpropyl)-3a,7a-dihydro-1H-indol-2-yl]methyl]-3-[(E)-6-oxo-6-pyrrolidin-1-ylhex-4-enyl]pyridin-2-one (CID 170075543) is 1-[[5-fluoro-7-(2-methylpropyl)-3a,7a-dihydro-1H-indol-2-yl]methyl]-3-[(E)-6-oxo-6-pyrrolidin-1-ylhex-4-enyl]pyridin-2-one.
What is the SMILES notation for 1-[[5-fluoro-7-(2-methylpropyl)-3a,7a-dihydro-1H-indol-2-yl]methyl]-3-[(E)-6-oxo-6-pyrrolidin-1-ylhex-4-enyl]pyridin-2-one?
The canonical SMILES for 1-[[5-fluoro-7-(2-methylpropyl)-3a,7a-dihydro-1H-indol-2-yl]methyl]-3-[(E)-6-oxo-6-pyrrolidin-1-ylhex-4-enyl]pyridin-2-one is CC(C)CC1=CC(F)=CC2C=C(Cn3cccc(CCC/C=C/C(=O)N4CCCC4)c3=O)NC12.
What is the InChIKey of 1-[[5-fluoro-7-(2-methylpropyl)-3a,7a-dihydro-1H-indol-2-yl]methyl]-3-[(E)-6-oxo-6-pyrrolidin-1-ylhex-4-enyl]pyridin-2-one?
The InChIKey is MFLLTSFUWXDRMD-VZUCSPMQSA-N. The full InChI is InChI=1S/C28H36FN3O2/c1-20(2)15-22-16-24(29)17-23-18-25(30-27(22)23)19-32-14-8-10-21(28(32)34)9-4-3-5-11-26(33)31-12-6-7-13-31/h5,8,10-11,14,16-18,20,23,27,30H,3-4,6-7,9,12-13,15,19H2,1-2H3/b11-5+.
What are the key properties of 1-[[5-fluoro-7-(2-methylpropyl)-3a,7a-dihydro-1H-indol-2-yl]methyl]-3-[(E)-6-oxo-6-pyrrolidin-1-ylhex-4-enyl]pyridin-2-one?
1-[[5-fluoro-7-(2-methylpropyl)-3a,7a-dihydro-1H-indol-2-yl]methyl]-3-[(E)-6-oxo-6-pyrrolidin-1-ylhex-4-enyl]pyridin-2-one has a molecular weight of 465.61 g/mol, XLogP of 4.66, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-fluoro-7-(2-methylpropyl)-3a,7a-dihydro-1H-indol-2-yl]methyl]-3-[(E)-6-oxo-6-pyrrolidin-1-ylhex-4-enyl]pyridin-2-one is sourced from PubChem (CID 170075543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).