4-(2,2-dimethylundecan-3-yloxy)-2,3,3a,6,7,7a-hexahydro-1H-indole

C21H39NO — CID 150040526

IUPAC4-(2,2-dimethylundecan-3-yloxy)-2,3,3a,6,7,7a-hexahydro-1H-indole
SMILESCCCCCCCCC(OC1=CCCC2NCCC12)C(C)(C)C
InChIInChI=1S/C21H39NO/c1-5-6-7-8-9-10-14-20(21(2,3)4)23-19-13-11-12-18-17(19)15-16-22-18/h13,17-18,20,22H,5-12,14-16H2,1-4H3
InChIKeyDJELBYOJJYLTSX-UHFFFAOYSA-N
MW321.55 g/mol
LogP5.82
Rot. Bonds9

About 4-(2,2-dimethylundecan-3-yloxy)-2,3,3a,6,7,7a-hexahydro-1H-indole

4-(2,2-dimethylundecan-3-yloxy)-2,3,3a,6,7,7a-hexahydro-1H-indole (PubChem CID 150040526) has the molecular formula C21H39NO and a molecular weight of 321.55 g/mol. Its IUPAC name is 4-(2,2-dimethylundecan-3-yloxy)-2,3,3a,6,7,7a-hexahydro-1H-indole.

Molecular Properties

Compound Name4-(2,2-dimethylundecan-3-yloxy)-2,3,3a,6,7,7a-hexahydro-1H-indole
PubChem CID150040526
Molecular FormulaC21H39NO
Molecular Weight321.55 g/mol
Exact Mass321.30
IUPAC Name4-(2,2-dimethylundecan-3-yloxy)-2,3,3a,6,7,7a-hexahydro-1H-indole
SMILESCCCCCCCCC(OC1=CCCC2NCCC12)C(C)(C)C
InChIInChI=1S/C21H39NO/c1-5-6-7-8-9-10-14-20(21(2,3)4)23-19-13-11-12-18-17(19)15-16-22-18/h13,17-18,20,22H,5-12,14-16H2,1-4H3
InChIKeyDJELBYOJJYLTSX-UHFFFAOYSA-N
XLogP5.82
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.55
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylundecan-3-yloxy)-2,3,3a,6,7,7a-hexahydro-1H-indole?
The IUPAC name of 4-(2,2-dimethylundecan-3-yloxy)-2,3,3a,6,7,7a-hexahydro-1H-indole (CID 150040526) is 4-(2,2-dimethylundecan-3-yloxy)-2,3,3a,6,7,7a-hexahydro-1H-indole.
What is the SMILES notation for 4-(2,2-dimethylundecan-3-yloxy)-2,3,3a,6,7,7a-hexahydro-1H-indole?
The canonical SMILES for 4-(2,2-dimethylundecan-3-yloxy)-2,3,3a,6,7,7a-hexahydro-1H-indole is CCCCCCCCC(OC1=CCCC2NCCC12)C(C)(C)C.
What is the InChIKey of 4-(2,2-dimethylundecan-3-yloxy)-2,3,3a,6,7,7a-hexahydro-1H-indole?
The InChIKey is DJELBYOJJYLTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39NO/c1-5-6-7-8-9-10-14-20(21(2,3)4)23-19-13-11-12-18-17(19)15-16-22-18/h13,17-18,20,22H,5-12,14-16H2,1-4H3.
What are the key properties of 4-(2,2-dimethylundecan-3-yloxy)-2,3,3a,6,7,7a-hexahydro-1H-indole?
4-(2,2-dimethylundecan-3-yloxy)-2,3,3a,6,7,7a-hexahydro-1H-indole has a molecular weight of 321.55 g/mol, XLogP of 5.82, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylundecan-3-yloxy)-2,3,3a,6,7,7a-hexahydro-1H-indole is sourced from PubChem (CID 150040526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).