1-[3-(4-thiophen-2-yl-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid

C26H30N2O3S — CID 78161982

IUPAC1-[3-(4-thiophen-2-yl-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid
SMILESCC(CC(=O)N1CCCC2C(C(=O)O)CCCC21)c1c[nH]c2cccc(-c3cccs3)c12
InChIInChI=1S/C26H30N2O3S/c1-16(20-15-27-21-9-2-7-19(25(20)21)23-11-5-13-32-23)14-24(29)28-12-4-8-17-18(26(30)31)6-3-10-22(17)28/h2,5,7,9,11,13,15-18,22,27H,3-4,6,8,10,12,14H2,1H3,(H,30,31)
InChIKeyJOKBPLCHKXVXGR-UHFFFAOYSA-N
MW450.60 g/mol
LogP5.88
Rot. Bonds5

About 1-[3-(4-thiophen-2-yl-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid

1-[3-(4-thiophen-2-yl-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid (PubChem CID 78161982) has the molecular formula C26H30N2O3S and a molecular weight of 450.60 g/mol. Its IUPAC name is 1-[3-(4-thiophen-2-yl-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid.

Molecular Properties

Compound Name1-[3-(4-thiophen-2-yl-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid
PubChem CID78161982
Molecular FormulaC26H30N2O3S
Molecular Weight450.60 g/mol
Exact Mass450.20
IUPAC Name1-[3-(4-thiophen-2-yl-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid
SMILESCC(CC(=O)N1CCCC2C(C(=O)O)CCCC21)c1c[nH]c2cccc(-c3cccs3)c12
InChIInChI=1S/C26H30N2O3S/c1-16(20-15-27-21-9-2-7-19(25(20)21)23-11-5-13-32-23)14-24(29)28-12-4-8-17-18(26(30)31)6-3-10-22(17)28/h2,5,7,9,11,13,15-18,22,27H,3-4,6,8,10,12,14H2,1H3,(H,30,31)
InChIKeyJOKBPLCHKXVXGR-UHFFFAOYSA-N
XLogP5.88
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.60
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[3-(4-thiophen-2-yl-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-thiophen-2-yl-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid?
The IUPAC name of 1-[3-(4-thiophen-2-yl-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid (CID 78161982) is 1-[3-(4-thiophen-2-yl-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid.
What is the SMILES notation for 1-[3-(4-thiophen-2-yl-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid?
The canonical SMILES for 1-[3-(4-thiophen-2-yl-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid is CC(CC(=O)N1CCCC2C(C(=O)O)CCCC21)c1c[nH]c2cccc(-c3cccs3)c12.
What is the InChIKey of 1-[3-(4-thiophen-2-yl-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid?
The InChIKey is JOKBPLCHKXVXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O3S/c1-16(20-15-27-21-9-2-7-19(25(20)21)23-11-5-13-32-23)14-24(29)28-12-4-8-17-18(26(30)31)6-3-10-22(17)28/h2,5,7,9,11,13,15-18,22,27H,3-4,6,8,10,12,14H2,1H3,(H,30,31).
What are the key properties of 1-[3-(4-thiophen-2-yl-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid?
1-[3-(4-thiophen-2-yl-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid has a molecular weight of 450.60 g/mol, XLogP of 5.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-thiophen-2-yl-1H-indol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid is sourced from PubChem (CID 78161982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).