6-(3-ethyl-4,5,6-trimethyloct-1-ynyl)-2-(4,5,6-trimethyloctan-3-yl)-3a,7a-dihydro-1H-indole

C32H53N — CID 138533260

IUPAC6-(3-ethyl-4,5,6-trimethyloct-1-ynyl)-2-(4,5,6-trimethyloctan-3-yl)-3a,7a-dihydro-1H-indole
SMILESCCC(C)C(C)C(C)C(C#CC1=CC2NC(C(CC)C(C)C(C)C(C)CC)=CC2C=C1)CC
InChIInChI=1S/C32H53N/c1-11-21(5)23(7)25(9)28(13-3)17-15-27-16-18-29-20-32(33-31(29)19-27)30(14-4)26(10)24(8)22(6)12-2/h16,18-26,28-31,33H,11-14H2,1-10H3
InChIKeyZNXCTNFKDYJKRR-UHFFFAOYSA-N
MW451.78 g/mol
LogP8.65
Rot. Bonds11

About 6-(3-ethyl-4,5,6-trimethyloct-1-ynyl)-2-(4,5,6-trimethyloctan-3-yl)-3a,7a-dihydro-1H-indole

6-(3-ethyl-4,5,6-trimethyloct-1-ynyl)-2-(4,5,6-trimethyloctan-3-yl)-3a,7a-dihydro-1H-indole (PubChem CID 138533260) has the molecular formula C32H53N and a molecular weight of 451.78 g/mol. Its IUPAC name is 6-(3-ethyl-4,5,6-trimethyloct-1-ynyl)-2-(4,5,6-trimethyloctan-3-yl)-3a,7a-dihydro-1H-indole.

Molecular Properties

Compound Name6-(3-ethyl-4,5,6-trimethyloct-1-ynyl)-2-(4,5,6-trimethyloctan-3-yl)-3a,7a-dihydro-1H-indole
PubChem CID138533260
Molecular FormulaC32H53N
Molecular Weight451.78 g/mol
Exact Mass451.42
IUPAC Name6-(3-ethyl-4,5,6-trimethyloct-1-ynyl)-2-(4,5,6-trimethyloctan-3-yl)-3a,7a-dihydro-1H-indole
SMILESCCC(C)C(C)C(C)C(C#CC1=CC2NC(C(CC)C(C)C(C)C(C)CC)=CC2C=C1)CC
InChIInChI=1S/C32H53N/c1-11-21(5)23(7)25(9)28(13-3)17-15-27-16-18-29-20-32(33-31(29)19-27)30(14-4)26(10)24(8)22(6)12-2/h16,18-26,28-31,33H,11-14H2,1-10H3
InChIKeyZNXCTNFKDYJKRR-UHFFFAOYSA-N
XLogP8.65
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.78
LogP ≤ 58.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3-ethyl-4,5,6-trimethyloct-1-ynyl)-2-(4,5,6-trimethyloctan-3-yl)-3a,7a-dihydro-1H-indole?
The IUPAC name of 6-(3-ethyl-4,5,6-trimethyloct-1-ynyl)-2-(4,5,6-trimethyloctan-3-yl)-3a,7a-dihydro-1H-indole (CID 138533260) is 6-(3-ethyl-4,5,6-trimethyloct-1-ynyl)-2-(4,5,6-trimethyloctan-3-yl)-3a,7a-dihydro-1H-indole.
What is the SMILES notation for 6-(3-ethyl-4,5,6-trimethyloct-1-ynyl)-2-(4,5,6-trimethyloctan-3-yl)-3a,7a-dihydro-1H-indole?
The canonical SMILES for 6-(3-ethyl-4,5,6-trimethyloct-1-ynyl)-2-(4,5,6-trimethyloctan-3-yl)-3a,7a-dihydro-1H-indole is CCC(C)C(C)C(C)C(C#CC1=CC2NC(C(CC)C(C)C(C)C(C)CC)=CC2C=C1)CC.
What is the InChIKey of 6-(3-ethyl-4,5,6-trimethyloct-1-ynyl)-2-(4,5,6-trimethyloctan-3-yl)-3a,7a-dihydro-1H-indole?
The InChIKey is ZNXCTNFKDYJKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H53N/c1-11-21(5)23(7)25(9)28(13-3)17-15-27-16-18-29-20-32(33-31(29)19-27)30(14-4)26(10)24(8)22(6)12-2/h16,18-26,28-31,33H,11-14H2,1-10H3.
What are the key properties of 6-(3-ethyl-4,5,6-trimethyloct-1-ynyl)-2-(4,5,6-trimethyloctan-3-yl)-3a,7a-dihydro-1H-indole?
6-(3-ethyl-4,5,6-trimethyloct-1-ynyl)-2-(4,5,6-trimethyloctan-3-yl)-3a,7a-dihydro-1H-indole has a molecular weight of 451.78 g/mol, XLogP of 8.65, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-ethyl-4,5,6-trimethyloct-1-ynyl)-2-(4,5,6-trimethyloctan-3-yl)-3a,7a-dihydro-1H-indole is sourced from PubChem (CID 138533260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).