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

C26H30N2O3S — CID 126735111

IUPAC2-methyl-1-[3-(4-thiophen-2-yl-1H-indol-3-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid
SMILESCC1CCC2C(C(=O)O)CCCC2N1C(=O)CCc1c[nH]c2cccc(-c3cccs3)c12
InChIInChI=1S/C26H30N2O3S/c1-16-10-12-18-19(26(30)31)5-3-8-22(18)28(16)24(29)13-11-17-15-27-21-7-2-6-20(25(17)21)23-9-4-14-32-23/h2,4,6-7,9,14-16,18-19,22,27H,3,5,8,10-13H2,1H3,(H,30,31)
InChIKeyHYLFJIBXJMDTQP-UHFFFAOYSA-N
MW450.60 g/mol
LogP5.71
Rot. Bonds5

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

2-methyl-1-[3-(4-thiophen-2-yl-1H-indol-3-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid (PubChem CID 126735111) has the molecular formula C26H30N2O3S and a molecular weight of 450.60 g/mol. Its IUPAC name is 2-methyl-1-[3-(4-thiophen-2-yl-1H-indol-3-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-[3-(4-thiophen-2-yl-1H-indol-3-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid
PubChem CID126735111
Molecular FormulaC26H30N2O3S
Molecular Weight450.60 g/mol
Exact Mass450.20
IUPAC Name2-methyl-1-[3-(4-thiophen-2-yl-1H-indol-3-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid
SMILESCC1CCC2C(C(=O)O)CCCC2N1C(=O)CCc1c[nH]c2cccc(-c3cccs3)c12
InChIInChI=1S/C26H30N2O3S/c1-16-10-12-18-19(26(30)31)5-3-8-22(18)28(16)24(29)13-11-17-15-27-21-7-2-6-20(25(17)21)23-9-4-14-32-23/h2,4,6-7,9,14-16,18-19,22,27H,3,5,8,10-13H2,1H3,(H,30,31)
InChIKeyHYLFJIBXJMDTQP-UHFFFAOYSA-N
XLogP5.71
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 ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(4-thiophen-2-yl-1H-indol-3-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid?
The IUPAC name of 2-methyl-1-[3-(4-thiophen-2-yl-1H-indol-3-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid (CID 126735111) is 2-methyl-1-[3-(4-thiophen-2-yl-1H-indol-3-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid.
What is the SMILES notation for 2-methyl-1-[3-(4-thiophen-2-yl-1H-indol-3-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid?
The canonical SMILES for 2-methyl-1-[3-(4-thiophen-2-yl-1H-indol-3-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid is CC1CCC2C(C(=O)O)CCCC2N1C(=O)CCc1c[nH]c2cccc(-c3cccs3)c12.
What is the InChIKey of 2-methyl-1-[3-(4-thiophen-2-yl-1H-indol-3-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid?
The InChIKey is HYLFJIBXJMDTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O3S/c1-16-10-12-18-19(26(30)31)5-3-8-22(18)28(16)24(29)13-11-17-15-27-21-7-2-6-20(25(17)21)23-9-4-14-32-23/h2,4,6-7,9,14-16,18-19,22,27H,3,5,8,10-13H2,1H3,(H,30,31).
What are the key properties of 2-methyl-1-[3-(4-thiophen-2-yl-1H-indol-3-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid?
2-methyl-1-[3-(4-thiophen-2-yl-1H-indol-3-yl)propanoyl]-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 5.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(4-thiophen-2-yl-1H-indol-3-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid is sourced from PubChem (CID 126735111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).