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

C16H22N2O2 — CID 82747080

IUPAC2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3-amino-4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCC3CCCCC32)cc1N
InChIInChI=1S/C16H22N2O2/c1-20-15-7-6-12(10-13(15)17)16(19)18-9-8-11-4-2-3-5-14(11)18/h6-7,10-11,14H,2-5,8-9,17H2,1H3
InChIKeyQBPIGPGOZAYTSC-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.68
Rot. Bonds2

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

2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3-amino-4-methoxyphenyl)methanone (PubChem CID 82747080) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3-amino-4-methoxyphenyl)methanone.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3-amino-4-methoxyphenyl)methanone
PubChem CID82747080
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3-amino-4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCC3CCCCC32)cc1N
InChIInChI=1S/C16H22N2O2/c1-20-15-7-6-12(10-13(15)17)16(19)18-9-8-11-4-2-3-5-14(11)18/h6-7,10-11,14H,2-5,8-9,17H2,1H3
InChIKeyQBPIGPGOZAYTSC-UHFFFAOYSA-N
XLogP2.68
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-amino-4-methoxyphenyl)-(2-propylpiperidin-1-yl)methanone
CID 83052501
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3,5-diaminophenyl)methanone
CID 82747271
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-amino-3-hydroxyphenyl)methanone
CID 102739427
4-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)benzoic acid
CID 81360754
5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-N-cyclopropyl-2-methoxybenzenesulfonamide
CID 17439024
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(4-bromo-3,5-dimethoxyphenyl)methanone
CID 51231649
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(4-amino-3-methoxyphenyl)methanone
CID 104782789
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(4-hydrazinylphenyl)methanone
CID 82752954
(3-amino-4-methoxyphenyl)-(3-methoxypiperidin-1-yl)methanone
CID 102955038
(3-amino-4-methoxyphenyl)-(3,5-dimethylpiperidin-1-yl)methanone
CID 16786462
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(4-amino-3-hydroxyphenyl)methanone
CID 107075495
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-aminophenyl)methanone
CID 90935623

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3-amino-4-methoxyphenyl)methanone?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3-amino-4-methoxyphenyl)methanone (CID 82747080) is 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3-amino-4-methoxyphenyl)methanone.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3-amino-4-methoxyphenyl)methanone?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3-amino-4-methoxyphenyl)methanone is COc1ccc(C(=O)N2CCC3CCCCC32)cc1N.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3-amino-4-methoxyphenyl)methanone?
The InChIKey is QBPIGPGOZAYTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-20-15-7-6-12(10-13(15)17)16(19)18-9-8-11-4-2-3-5-14(11)18/h6-7,10-11,14H,2-5,8-9,17H2,1H3.
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3-amino-4-methoxyphenyl)methanone?
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3-amino-4-methoxyphenyl)methanone has a molecular weight of 274.36 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 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-(3-amino-4-methoxyphenyl)methanone is sourced from PubChem (CID 82747080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).