1-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C18H23N3O2S — CID 122041089

IUPAC1-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCn1cc(-c2ccc(CN3C(C(=O)O)CC4CCCCC43)s2)cn1
InChIInChI=1S/C18H23N3O2S/c1-20-10-13(9-19-20)17-7-6-14(24-17)11-21-15-5-3-2-4-12(15)8-16(21)18(22)23/h6-7,9-10,12,15-16H,2-5,8,11H2,1H3,(H,22,23)
InChIKeyRXLPEFUVWRZMIV-UHFFFAOYSA-N
MW345.47 g/mol
LogP3.37
Rot. Bonds4

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

1-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 122041089) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is 1-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID122041089
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name1-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCn1cc(-c2ccc(CN3C(C(=O)O)CC4CCCCC43)s2)cn1
InChIInChI=1S/C18H23N3O2S/c1-20-10-13(9-19-20)17-7-6-14(24-17)11-21-15-5-3-2-4-12(15)8-16(21)18(22)23/h6-7,9-10,12,15-16H,2-5,8,11H2,1H3,(H,22,23)
InChIKeyRXLPEFUVWRZMIV-UHFFFAOYSA-N
XLogP3.37
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 122040989
1-[(4,5-dibromothiophen-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 102845157
1-[(5-ethylfuran-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66470950
1-[(4-ethylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66471311
N-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]ethanamine
CID 79778925
(2S,3aR,7aR)-1-[(5-chloro-1-methylimidazol-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124833483
(2S,3aR,7aS)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125143922
1-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 122041195
1-[(4-chlorothiophen-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 79426908
(2S,3aR,7aR)-1-[2-(1-methylpyrazol-4-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124829034
(2S,3aS,7aS)-1-[2-(1-methylpyrazol-4-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124829033
methyl (2S,3aR,7aR)-1-[(5-chlorothiophen-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124740023

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 122041089) is 1-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is Cn1cc(-c2ccc(CN3C(C(=O)O)CC4CCCCC43)s2)cn1.
What is the InChIKey of 1-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is RXLPEFUVWRZMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-20-10-13(9-19-20)17-7-6-14(24-17)11-21-15-5-3-2-4-12(15)8-16(21)18(22)23/h6-7,9-10,12,15-16H,2-5,8,11H2,1H3,(H,22,23).
What are the key properties of 1-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 345.47 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 122041089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).