N-[2-(3-fluorophenoxy)ethyl]-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

C25H29FN2O4 — CID 55676479

IUPACN-[2-(3-fluorophenoxy)ethyl]-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESCOc1ccccc1C(=O)N1C(C(=O)NCCOc2cccc(F)c2)CC2CCCCC21
InChIInChI=1S/C25H29FN2O4/c1-31-23-12-5-3-10-20(23)25(30)28-21-11-4-2-7-17(21)15-22(28)24(29)27-13-14-32-19-9-6-8-18(26)16-19/h3,5-6,8-10,12,16-17,21-22H,2,4,7,11,13-15H2,1H3,(H,27,29)
InChIKeyZYWSIUQSPOUSAW-UHFFFAOYSA-N
MW440.52 g/mol
LogP3.80
Rot. Bonds7

About N-[2-(3-fluorophenoxy)ethyl]-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

N-[2-(3-fluorophenoxy)ethyl]-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (PubChem CID 55676479) has the molecular formula C25H29FN2O4 and a molecular weight of 440.52 g/mol. Its IUPAC name is N-[2-(3-fluorophenoxy)ethyl]-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3-fluorophenoxy)ethyl]-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
PubChem CID55676479
Molecular FormulaC25H29FN2O4
Molecular Weight440.52 g/mol
Exact Mass440.21
IUPAC NameN-[2-(3-fluorophenoxy)ethyl]-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESCOc1ccccc1C(=O)N1C(C(=O)NCCOc2cccc(F)c2)CC2CCCCC21
InChIInChI=1S/C25H29FN2O4/c1-31-23-12-5-3-10-20(23)25(30)28-21-11-4-2-7-17(21)15-22(28)24(29)27-13-14-32-19-9-6-8-18(26)16-19/h3,5-6,8-10,12,16-17,21-22H,2,4,7,11,13-15H2,1H3,(H,27,29)
InChIKeyZYWSIUQSPOUSAW-UHFFFAOYSA-N
XLogP3.80
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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
1-(2-methoxybenzoyl)-N-phenyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 42958677
(2S,3aR,7aS)-1-(2-methoxybenzoyl)-N-[(1R,2S)-2-methylcyclohexyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 98785907
N-[2-(2-ethylanilino)-2-oxoethyl]-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 55645485
N-(2-fluoro-5-nitrophenyl)-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 60528339
N-(2-chloro-4-methylphenyl)-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 55676135
(2R)-N-[2-(3-fluorophenoxy)ethyl]-1-methylsulfonylpiperidine-2-carboxamide
CID 35097802
N-[4-(cyanomethyl)phenyl]-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 55676462
N-(4-chloro-3-cyanophenyl)-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 55676497
1-(2-methoxybenzoyl)-N-methyl-N-phenyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 55645577
9-amino-N-[2-(3-fluorophenoxy)ethyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120985844
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 55645756

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-fluorophenoxy)ethyl]-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The IUPAC name of N-[2-(3-fluorophenoxy)ethyl]-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (CID 55676479) is N-[2-(3-fluorophenoxy)ethyl]-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.
What is the SMILES notation for N-[2-(3-fluorophenoxy)ethyl]-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The canonical SMILES for N-[2-(3-fluorophenoxy)ethyl]-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is COc1ccccc1C(=O)N1C(C(=O)NCCOc2cccc(F)c2)CC2CCCCC21.
What is the InChIKey of N-[2-(3-fluorophenoxy)ethyl]-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The InChIKey is ZYWSIUQSPOUSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN2O4/c1-31-23-12-5-3-10-20(23)25(30)28-21-11-4-2-7-17(21)15-22(28)24(29)27-13-14-32-19-9-6-8-18(26)16-19/h3,5-6,8-10,12,16-17,21-22H,2,4,7,11,13-15H2,1H3,(H,27,29).
What are the key properties of N-[2-(3-fluorophenoxy)ethyl]-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
N-[2-(3-fluorophenoxy)ethyl]-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide has a molecular weight of 440.52 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-fluorophenoxy)ethyl]-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is sourced from PubChem (CID 55676479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).