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

C16H20N2O3 — CID 103543333

IUPAC2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(6-amino-1,3-benzodioxol-5-yl)methanone
SMILESNc1cc2c(cc1C(=O)N1CCC3CCCCC31)OCO2
InChIInChI=1S/C16H20N2O3/c17-12-8-15-14(20-9-21-15)7-11(12)16(19)18-6-5-10-3-1-2-4-13(10)18/h7-8,10,13H,1-6,9,17H2
InChIKeyOERVBNSKTIBQSS-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.40
Rot. Bonds1

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

2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(6-amino-1,3-benzodioxol-5-yl)methanone (PubChem CID 103543333) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(6-amino-1,3-benzodioxol-5-yl)methanone.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(6-amino-1,3-benzodioxol-5-yl)methanone
PubChem CID103543333
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(6-amino-1,3-benzodioxol-5-yl)methanone
SMILESNc1cc2c(cc1C(=O)N1CCC3CCCCC31)OCO2
InChIInChI=1S/C16H20N2O3/c17-12-8-15-14(20-9-21-15)7-11(12)16(19)18-6-5-10-3-1-2-4-13(10)18/h7-8,10,13H,1-6,9,17H2
InChIKeyOERVBNSKTIBQSS-UHFFFAOYSA-N
XLogP2.40
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(6-amino-1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carboxamide
CID 103542807
(6-amino-1,3-benzodioxol-5-yl)-(2,3-dimethylpiperidin-1-yl)methanone
CID 103543065
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2-amino-4-methylphenyl)methanone
CID 82753533
(6-amino-1,3-benzodioxol-5-yl)-(4-hydroxypiperidin-1-yl)methanone
CID 103542769
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3,5-diaminophenyl)methanone
CID 82747271
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-amino-2-bromophenyl)methanone
CID 82746670
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-amino-1H-pyrazol-4-yl)methanone
CID 82750781
methyl 1-(6-amino-1,3-benzodioxole-5-carbonyl)pyrrolidine-3-carboxylate
CID 103543283
(6-amino-1,3-benzodioxol-5-yl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 103543500
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3-amino-4-methoxyphenyl)methanone
CID 82747080
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(2-amino-5-methoxyphenyl)methanone
CID 65321801
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3-amino-2-methylphenyl)methanone
CID 102725146

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(6-amino-1,3-benzodioxol-5-yl)methanone?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(6-amino-1,3-benzodioxol-5-yl)methanone (CID 103543333) is 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(6-amino-1,3-benzodioxol-5-yl)methanone.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(6-amino-1,3-benzodioxol-5-yl)methanone?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(6-amino-1,3-benzodioxol-5-yl)methanone is Nc1cc2c(cc1C(=O)N1CCC3CCCCC31)OCO2.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(6-amino-1,3-benzodioxol-5-yl)methanone?
The InChIKey is OERVBNSKTIBQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c17-12-8-15-14(20-9-21-15)7-11(12)16(19)18-6-5-10-3-1-2-4-13(10)18/h7-8,10,13H,1-6,9,17H2.
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(6-amino-1,3-benzodioxol-5-yl)methanone?
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(6-amino-1,3-benzodioxol-5-yl)methanone has a molecular weight of 288.35 g/mol, XLogP of 2.40, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(6-amino-1,3-benzodioxol-5-yl)methanone is sourced from PubChem (CID 103543333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).