ethyl 2-[3-[[1-(4-fluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]phenoxy]acetate

C26H29FN2O5 — CID 47090980

IUPACethyl 2-[3-[[1-(4-fluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]phenoxy]acetate
SMILESCCOC(=O)COc1cccc(NC(=O)C2CC3CCCCC3N2C(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C26H29FN2O5/c1-2-33-24(30)16-34-21-8-5-7-20(15-21)28-25(31)23-14-18-6-3-4-9-22(18)29(23)26(32)17-10-12-19(27)13-11-17/h5,7-8,10-13,15,18,22-23H,2-4,6,9,14,16H2,1H3,(H,28,31)
InChIKeyJBLCGVACXNLYHO-UHFFFAOYSA-N
MW468.53 g/mol
LogP4.18
Rot. Bonds7

About ethyl 2-[3-[[1-(4-fluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]phenoxy]acetate

ethyl 2-[3-[[1-(4-fluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]phenoxy]acetate (PubChem CID 47090980) has the molecular formula C26H29FN2O5 and a molecular weight of 468.53 g/mol. Its IUPAC name is ethyl 2-[3-[[1-(4-fluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[[1-(4-fluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]phenoxy]acetate
PubChem CID47090980
Molecular FormulaC26H29FN2O5
Molecular Weight468.53 g/mol
Exact Mass468.21
IUPAC Nameethyl 2-[3-[[1-(4-fluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]phenoxy]acetate
SMILESCCOC(=O)COc1cccc(NC(=O)C2CC3CCCCC3N2C(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C26H29FN2O5/c1-2-33-24(30)16-34-21-8-5-7-20(15-21)28-25(31)23-14-18-6-3-4-9-22(18)29(23)26(32)17-10-12-19(27)13-11-17/h5,7-8,10-13,15,18,22-23H,2-4,6,9,14,16H2,1H3,(H,28,31)
InChIKeyJBLCGVACXNLYHO-UHFFFAOYSA-N
XLogP4.18
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[3-[[1-(4-fluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]phenoxy]acetate with MolForge

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Related Compounds

ethyl 2-[3-[[1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]phenoxy]acetate
CID 55676683
(2S,3aS,7aR)-N-(3-ethynylphenyl)-1-(4-fluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 129418941
ethyl 2-[3-[[(1S,2R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]phenoxy]acetate
CID 129377005
(2S,3aR,7aR)-1-[3-(2-amino-2-oxoethoxy)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125152693
methyl 2-[3-(cyclopropanecarbonylamino)phenoxy]acetate
CID 47170141
N-[3-[2-[4-(4-methylbenzoyl)piperazin-1-yl]-2-oxoethoxy]phenyl]cyclopropanecarboxamide
CID 39571943
ethyl 2-[3-[(3-fluorophenyl)sulfonylamino]phenoxy]acetate
CID 39340829
N-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119284193
N-[3-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]phenyl]cyclopropanecarboxamide
CID 95567750
ethyl 2-[3-[(2-fluorobenzoyl)amino]phenoxy]acetate
CID 39269783
N-[2-(3-fluorophenoxy)ethyl]-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 55676479
ethyl 2-[3-[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]phenoxy]acetate;hydrochloride
CID 25112266

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[[1-(4-fluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]phenoxy]acetate?
The IUPAC name of ethyl 2-[3-[[1-(4-fluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]phenoxy]acetate (CID 47090980) is ethyl 2-[3-[[1-(4-fluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[3-[[1-(4-fluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]phenoxy]acetate?
The canonical SMILES for ethyl 2-[3-[[1-(4-fluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]phenoxy]acetate is CCOC(=O)COc1cccc(NC(=O)C2CC3CCCCC3N2C(=O)c2ccc(F)cc2)c1.
What is the InChIKey of ethyl 2-[3-[[1-(4-fluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]phenoxy]acetate?
The InChIKey is JBLCGVACXNLYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O5/c1-2-33-24(30)16-34-21-8-5-7-20(15-21)28-25(31)23-14-18-6-3-4-9-22(18)29(23)26(32)17-10-12-19(27)13-11-17/h5,7-8,10-13,15,18,22-23H,2-4,6,9,14,16H2,1H3,(H,28,31).
What are the key properties of ethyl 2-[3-[[1-(4-fluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]phenoxy]acetate?
ethyl 2-[3-[[1-(4-fluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]phenoxy]acetate has a molecular weight of 468.53 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[[1-(4-fluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]phenoxy]acetate is sourced from PubChem (CID 47090980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).