2-methyl-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

C27H32N2O3S — CID 118116134

IUPAC2-methyl-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
SMILESCC(CC(=O)N1C(C)CCC2C(C(=O)O)CCCC21)c1c[nH]c2cccc(-c3cccs3)c12
InChIInChI=1S/C27H32N2O3S/c1-16(21-15-28-22-8-3-7-20(26(21)22)24-10-5-13-33-24)14-25(30)29-17(2)11-12-18-19(27(31)32)6-4-9-23(18)29/h3,5,7-8,10,13,15-19,23,28H,4,6,9,11-12,14H2,1-2H3,(H,31,32)
InChIKeyUJSOLHZYILUSSX-UHFFFAOYSA-N
MW464.63 g/mol
LogP6.27
Rot. Bonds5

About 2-methyl-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

2-methyl-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 118116134) has the molecular formula C27H32N2O3S and a molecular weight of 464.63 g/mol. Its IUPAC name is 2-methyl-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 Name2-methyl-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 CID118116134
Molecular FormulaC27H32N2O3S
Molecular Weight464.63 g/mol
Exact Mass464.21
IUPAC Name2-methyl-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
SMILESCC(CC(=O)N1C(C)CCC2C(C(=O)O)CCCC21)c1c[nH]c2cccc(-c3cccs3)c12
InChIInChI=1S/C27H32N2O3S/c1-16(21-15-28-22-8-3-7-20(26(21)22)24-10-5-13-33-24)14-25(30)29-17(2)11-12-18-19(27(31)32)6-4-9-23(18)29/h3,5,7-8,10,13,15-19,23,28H,4,6,9,11-12,14H2,1-2H3,(H,31,32)
InChIKeyUJSOLHZYILUSSX-UHFFFAOYSA-N
XLogP6.27
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.63
LogP ≤ 56.27
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)butanoyl]-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)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid (CID 118116134) is 2-methyl-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 2-methyl-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 2-methyl-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)N1C(C)CCC2C(C(=O)O)CCCC21)c1c[nH]c2cccc(-c3cccs3)c12.
What is the InChIKey of 2-methyl-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 UJSOLHZYILUSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O3S/c1-16(21-15-28-22-8-3-7-20(26(21)22)24-10-5-13-33-24)14-25(30)29-17(2)11-12-18-19(27(31)32)6-4-9-23(18)29/h3,5,7-8,10,13,15-19,23,28H,4,6,9,11-12,14H2,1-2H3,(H,31,32).
What are the key properties of 2-methyl-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?
2-methyl-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 464.63 g/mol, XLogP of 6.27, 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)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid is sourced from PubChem (CID 118116134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).