(2S,3aR,7aR)-1-[2-(1-methylpyrazol-4-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C15H21N3O3 — CID 124829034

IUPAC(2S,3aR,7aR)-1-[2-(1-methylpyrazol-4-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCn1cc(CC(=O)N2[C@@H]3CCCC[C@@H]3C[C@H]2C(=O)O)cn1
InChIInChI=1S/C15H21N3O3/c1-17-9-10(8-16-17)6-14(19)18-12-5-3-2-4-11(12)7-13(18)15(20)21/h8-9,11-13H,2-7H2,1H3,(H,20,21)/t11-,12-,13+/m1/s1
InChIKeyVOQIGSSYINBHJH-UPJWGTAASA-N
MW291.35 g/mol
LogP1.21
Rot. Bonds3

About (2S,3aR,7aR)-1-[2-(1-methylpyrazol-4-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

(2S,3aR,7aR)-1-[2-(1-methylpyrazol-4-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 124829034) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is (2S,3aR,7aR)-1-[2-(1-methylpyrazol-4-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aR,7aR)-1-[2-(1-methylpyrazol-4-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID124829034
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name(2S,3aR,7aR)-1-[2-(1-methylpyrazol-4-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCn1cc(CC(=O)N2[C@@H]3CCCC[C@@H]3C[C@H]2C(=O)O)cn1
InChIInChI=1S/C15H21N3O3/c1-17-9-10(8-16-17)6-14(19)18-12-5-3-2-4-11(12)7-13(18)15(20)21/h8-9,11-13H,2-7H2,1H3,(H,20,21)/t11-,12-,13+/m1/s1
InChIKeyVOQIGSSYINBHJH-UPJWGTAASA-N
XLogP1.21
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3aS,7aS)-1-[2-(1-methylpyrazol-4-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124829033
1-[2-(3-fluorophenyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119169456
(3R,3aS,6aR)-2-[2-(1-methylpyrazol-4-yl)acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 166259203
(2S,3aR,7aS)-1-(1-methylpyrazol-4-yl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 98719334
(2S,3aS,7aS)-1-(1-methylpyrazol-4-yl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 98719335
1-(1,5-dimethylpyrazole-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 43209912
1-(3,3-dimethylbutanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 71165580
1-cyclopentyl-2-(1-methylpyrazol-4-yl)ethanone
CID 62127487
1-(2,2-dimethylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 16771274
1-(3-methylimidazole-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 103510397
(2S,3aR,7aR)-1-(3,3,3-trifluoropropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124833727
(2S,3aR,7aS)-1-(2-ethoxyacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124671670

Frequently Asked Questions

What is the IUPAC name of (2S,3aR,7aR)-1-[2-(1-methylpyrazol-4-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2S,3aR,7aR)-1-[2-(1-methylpyrazol-4-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 124829034) is (2S,3aR,7aR)-1-[2-(1-methylpyrazol-4-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S,3aR,7aR)-1-[2-(1-methylpyrazol-4-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S,3aR,7aR)-1-[2-(1-methylpyrazol-4-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is Cn1cc(CC(=O)N2[C@@H]3CCCC[C@@H]3C[C@H]2C(=O)O)cn1.
What is the InChIKey of (2S,3aR,7aR)-1-[2-(1-methylpyrazol-4-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is VOQIGSSYINBHJH-UPJWGTAASA-N. The full InChI is InChI=1S/C15H21N3O3/c1-17-9-10(8-16-17)6-14(19)18-12-5-3-2-4-11(12)7-13(18)15(20)21/h8-9,11-13H,2-7H2,1H3,(H,20,21)/t11-,12-,13+/m1/s1.
What are the key properties of (2S,3aR,7aR)-1-[2-(1-methylpyrazol-4-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S,3aR,7aR)-1-[2-(1-methylpyrazol-4-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,7aR)-1-[2-(1-methylpyrazol-4-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 124829034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).