N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride

C21H32Cl2FN3O2 — CID 119829951

IUPACN-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NCC(c1ccc(F)cc1)N1CCOCC1)C1CC2CCCCC2N1
InChIInChI=1S/C21H30FN3O2.2ClH/c22-17-7-5-15(6-8-17)20(25-9-11-27-12-10-25)14-23-21(26)19-13-16-3-1-2-4-18(16)24-19;;/h5-8,16,18-20,24H,1-4,9-14H2,(H,23,26);2*1H
InChIKeyIBIZVYUDBCXCSM-UHFFFAOYSA-N
MW448.41 g/mol
LogP3.08
Rot. Bonds5

About N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride

N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride (PubChem CID 119829951) has the molecular formula C21H32Cl2FN3O2 and a molecular weight of 448.41 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
PubChem CID119829951
Molecular FormulaC21H32Cl2FN3O2
Molecular Weight448.41 g/mol
Exact Mass447.19
IUPAC NameN-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NCC(c1ccc(F)cc1)N1CCOCC1)C1CC2CCCCC2N1
InChIInChI=1S/C21H30FN3O2.2ClH/c22-17-7-5-15(6-8-17)20(25-9-11-27-12-10-25)14-23-21(26)19-13-16-3-1-2-4-18(16)24-19;;/h5-8,16,18-20,24H,1-4,9-14H2,(H,23,26);2*1H
InChIKeyIBIZVYUDBCXCSM-UHFFFAOYSA-N
XLogP3.08
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.41
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride with MolForge

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Related Compounds

N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
CID 119829763
N-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119849610
N-[(2R)-2-(4-fluorophenyl)-2-piperidin-1-ylethyl]cyclopentanecarboxamide
CID 124728232
N-(2-methoxy-2-phenylethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119278884
N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylpropanamide
CID 30334846
N-(2-morpholin-4-yl-2-phenylethyl)cyclopentanecarboxamide
CID 42948396
2-(4-fluorophenyl)-N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]acetamide
CID 30834749
1-(benzenesulfonyl)-N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]piperidine-2-carboxamide
CID 55331695
N-[(2S)-2-(4-methylphenyl)-2-morpholin-4-ylethyl]cyclohexanecarboxamide
CID 51630213
N-(2-morpholin-4-yl-2-phenylethyl)cyclobutanecarboxamide
CID 42948395
4-N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-1-N-phenylpiperidine-1,4-dicarboxamide
CID 4787425
2,2-dichloro-N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]propanamide
CID 3673625

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride?
The IUPAC name of N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride (CID 119829951) is N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride.
What is the SMILES notation for N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride?
The canonical SMILES for N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride is Cl.Cl.O=C(NCC(c1ccc(F)cc1)N1CCOCC1)C1CC2CCCCC2N1.
What is the InChIKey of N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride?
The InChIKey is IBIZVYUDBCXCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN3O2.2ClH/c22-17-7-5-15(6-8-17)20(25-9-11-27-12-10-25)14-23-21(26)19-13-16-3-1-2-4-18(16)24-19;;/h5-8,16,18-20,24H,1-4,9-14H2,(H,23,26);2*1H.
What are the key properties of N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride?
N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride has a molecular weight of 448.41 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride is sourced from PubChem (CID 119829951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).