2,3,3a,4,5,6,7,7a-octahydroindol-1-yl(1,2,3,4-tetrahydroquinoxalin-2-yl)methanone

C17H23N3O — CID 107356320

IUPAC2,3,3a,4,5,6,7,7a-octahydroindol-1-yl(1,2,3,4-tetrahydroquinoxalin-2-yl)methanone
SMILESO=C(C1CNc2ccccc2N1)N1CCC2CCCCC21
InChIInChI=1S/C17H23N3O/c21-17(20-10-9-12-5-1-4-8-16(12)20)15-11-18-13-6-2-3-7-14(13)19-15/h2-3,6-7,12,15-16,18-19H,1,4-5,8-11H2
InChIKeyZHNSMTPGXFRNKN-UHFFFAOYSA-N
MW285.39 g/mol
LogP2.68
Rot. Bonds1

About 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl(1,2,3,4-tetrahydroquinoxalin-2-yl)methanone

2,3,3a,4,5,6,7,7a-octahydroindol-1-yl(1,2,3,4-tetrahydroquinoxalin-2-yl)methanone (PubChem CID 107356320) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl(1,2,3,4-tetrahydroquinoxalin-2-yl)methanone.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydroindol-1-yl(1,2,3,4-tetrahydroquinoxalin-2-yl)methanone
PubChem CID107356320
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name2,3,3a,4,5,6,7,7a-octahydroindol-1-yl(1,2,3,4-tetrahydroquinoxalin-2-yl)methanone
SMILESO=C(C1CNc2ccccc2N1)N1CCC2CCCCC21
InChIInChI=1S/C17H23N3O/c21-17(20-10-9-12-5-1-4-8-16(12)20)15-11-18-13-6-2-3-7-14(13)19-15/h2-3,6-7,12,15-16,18-19H,1,4-5,8-11H2
InChIKeyZHNSMTPGXFRNKN-UHFFFAOYSA-N
XLogP2.68
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_C(2)', 'substructure': 'N/A'}

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Related Compounds

2,3,3a,4,5,6,7,7a-octahydroindol-1-yl(1,2,3,4-tetrahydroquinolin-2-yl)methanone
CID 82752604
(2,3-dimethylpiperidin-1-yl)-(1,2,3,4-tetrahydroquinoxalin-2-yl)methanone
CID 107356172
1-(1,2,3,4-tetrahydroquinoxaline-2-carbonyl)piperidine-4-carboxamide
CID 107355898
[3-(hydroxymethyl)piperidin-1-yl]-(1,2,3,4-tetrahydroquinoxalin-2-yl)methanone
CID 107356023
(3-ethylmorpholin-4-yl)-(1,2,3,4-tetrahydroquinoxalin-2-yl)methanone
CID 107356029
[4-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)cyclohexyl]-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)methanone
CID 171722445
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(4-methylpiperidin-2-yl)methanone
CID 114424404
(2-cyclopentylpyrrolidin-1-yl)-piperazin-2-ylmethanone
CID 63103464
azepan-2-yl-(2-cyclopentylpyrrolidin-1-yl)methanone
CID 64569542
1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-(2,3-dihydro-1H-indol-3-yl)ethanone
CID 80572891
(2,2-dimethylmorpholin-4-yl)-(1,2,3,4-tetrahydroquinoxalin-2-yl)methanone
CID 107356026
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl(2,3-dihydro-1H-indol-3-yl)methanone
CID 80564716

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl(1,2,3,4-tetrahydroquinoxalin-2-yl)methanone?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl(1,2,3,4-tetrahydroquinoxalin-2-yl)methanone (CID 107356320) is 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl(1,2,3,4-tetrahydroquinoxalin-2-yl)methanone.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl(1,2,3,4-tetrahydroquinoxalin-2-yl)methanone?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl(1,2,3,4-tetrahydroquinoxalin-2-yl)methanone is O=C(C1CNc2ccccc2N1)N1CCC2CCCCC21.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl(1,2,3,4-tetrahydroquinoxalin-2-yl)methanone?
The InChIKey is ZHNSMTPGXFRNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O/c21-17(20-10-9-12-5-1-4-8-16(12)20)15-11-18-13-6-2-3-7-14(13)19-15/h2-3,6-7,12,15-16,18-19H,1,4-5,8-11H2.
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl(1,2,3,4-tetrahydroquinoxalin-2-yl)methanone?
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl(1,2,3,4-tetrahydroquinoxalin-2-yl)methanone has a molecular weight of 285.39 g/mol, XLogP of 2.68, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl(1,2,3,4-tetrahydroquinoxalin-2-yl)methanone is sourced from PubChem (CID 107356320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).