1-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C17H22N2O4S — CID 119136912

IUPAC1-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCN(CC(=O)N1C(C(=O)O)CC2CCCCC21)C(=O)c1cccs1
InChIInChI=1S/C17H22N2O4S/c1-18(16(21)14-7-4-8-24-14)10-15(20)19-12-6-3-2-5-11(12)9-13(19)17(22)23/h4,7-8,11-13H,2-3,5-6,9-10H2,1H3,(H,22,23)
InChIKeyPCLSGTVVJUSILK-UHFFFAOYSA-N
MW350.44 g/mol
LogP2.06
Rot. Bonds4

About 1-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 119136912) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is 1-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID119136912
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Name1-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCN(CC(=O)N1C(C(=O)O)CC2CCCCC21)C(=O)c1cccs1
InChIInChI=1S/C17H22N2O4S/c1-18(16(21)14-7-4-8-24-14)10-15(20)19-12-6-3-2-5-11(12)9-13(19)17(22)23/h4,7-8,11-13H,2-3,5-6,9-10H2,1H3,(H,22,23)
InChIKeyPCLSGTVVJUSILK-UHFFFAOYSA-N
XLogP2.06
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid with MolForge

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Related Compounds

1-[2-[benzenesulfonyl(methyl)amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119136308
2-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195780
N-[2-[(4aS,8aS)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 97062017
5-methyl-1-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]piperidine-3-carboxylic acid
CID 122118795
N-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 61410795
(2S,3aR,7aR)-1-[2-(2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125132886
cis-(1R,3S)-3-[[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]cyclopentane-1-carboxylic acid
CID 106320873
N-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]-N-methylthiophene-2-carboxamide;hydrochloride
CID 119636972
1-[2-hydroxyethyl(methyl)carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 61204091
1-[2-(2-methylphenyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119107507
N-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 120818482
2-cyclopropyl-2-[[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]acetic acid
CID 62695136

Frequently Asked Questions

What is the IUPAC name of 1-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 119136912) is 1-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is CN(CC(=O)N1C(C(=O)O)CC2CCCCC21)C(=O)c1cccs1.
What is the InChIKey of 1-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is PCLSGTVVJUSILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-18(16(21)14-7-4-8-24-14)10-15(20)19-12-6-3-2-5-11(12)9-13(19)17(22)23/h4,7-8,11-13H,2-3,5-6,9-10H2,1H3,(H,22,23).
What are the key properties of 1-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 350.44 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 119136912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).