1-(5-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-thiophen-2-yl-1H-indol-3-yl)butan-1-one

C26H32N2OS — CID 126735147

IUPAC1-(5-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-thiophen-2-yl-1H-indol-3-yl)butan-1-one
SMILESCC(CC(=O)N1CCCC2C(C)CCCC21)c1c[nH]c2cccc(-c3cccs3)c12
InChIInChI=1S/C26H32N2OS/c1-17-7-3-11-23-19(17)9-5-13-28(23)25(29)15-18(2)21-16-27-22-10-4-8-20(26(21)22)24-12-6-14-30-24/h4,6,8,10,12,14,16-19,23,27H,3,5,7,9,11,13,15H2,1-2H3
InChIKeyGXMXKWIUSTVTAH-UHFFFAOYSA-N
MW420.62 g/mol
LogP6.82
Rot. Bonds4

About 1-(5-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-thiophen-2-yl-1H-indol-3-yl)butan-1-one

1-(5-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-thiophen-2-yl-1H-indol-3-yl)butan-1-one (PubChem CID 126735147) has the molecular formula C26H32N2OS and a molecular weight of 420.62 g/mol. Its IUPAC name is 1-(5-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-thiophen-2-yl-1H-indol-3-yl)butan-1-one.

Molecular Properties

Compound Name1-(5-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-thiophen-2-yl-1H-indol-3-yl)butan-1-one
PubChem CID126735147
Molecular FormulaC26H32N2OS
Molecular Weight420.62 g/mol
Exact Mass420.22
IUPAC Name1-(5-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-thiophen-2-yl-1H-indol-3-yl)butan-1-one
SMILESCC(CC(=O)N1CCCC2C(C)CCCC21)c1c[nH]c2cccc(-c3cccs3)c12
InChIInChI=1S/C26H32N2OS/c1-17-7-3-11-23-19(17)9-5-13-28(23)25(29)15-18(2)21-16-27-22-10-4-8-20(26(21)22)24-12-6-14-30-24/h4,6,8,10,12,14,16-19,23,27H,3,5,7,9,11,13,15H2,1-2H3
InChIKeyGXMXKWIUSTVTAH-UHFFFAOYSA-N
XLogP6.82
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.62
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(5-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-thiophen-2-yl-1H-indol-3-yl)butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-thiophen-2-yl-1H-indol-3-yl)butan-1-one?
The IUPAC name of 1-(5-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-thiophen-2-yl-1H-indol-3-yl)butan-1-one (CID 126735147) is 1-(5-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-thiophen-2-yl-1H-indol-3-yl)butan-1-one.
What is the SMILES notation for 1-(5-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-thiophen-2-yl-1H-indol-3-yl)butan-1-one?
The canonical SMILES for 1-(5-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-thiophen-2-yl-1H-indol-3-yl)butan-1-one is CC(CC(=O)N1CCCC2C(C)CCCC21)c1c[nH]c2cccc(-c3cccs3)c12.
What is the InChIKey of 1-(5-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-thiophen-2-yl-1H-indol-3-yl)butan-1-one?
The InChIKey is GXMXKWIUSTVTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2OS/c1-17-7-3-11-23-19(17)9-5-13-28(23)25(29)15-18(2)21-16-27-22-10-4-8-20(26(21)22)24-12-6-14-30-24/h4,6,8,10,12,14,16-19,23,27H,3,5,7,9,11,13,15H2,1-2H3.
What are the key properties of 1-(5-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-thiophen-2-yl-1H-indol-3-yl)butan-1-one?
1-(5-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-thiophen-2-yl-1H-indol-3-yl)butan-1-one has a molecular weight of 420.62 g/mol, XLogP of 6.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(4-thiophen-2-yl-1H-indol-3-yl)butan-1-one is sourced from PubChem (CID 126735147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).