3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(1,3-oxazol-5-yl)indole-6-carboxylic acid

C22H25N3O4 — CID 11463575

IUPAC3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(1,3-oxazol-5-yl)indole-6-carboxylic acid
SMILESCN(C)C(=O)Cn1c(-c2cnco2)c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C22H25N3O4/c1-24(2)19(26)12-25-17-10-15(22(27)28)8-9-16(17)20(14-6-4-3-5-7-14)21(25)18-11-23-13-29-18/h8-11,13-14H,3-7,12H2,1-2H3,(H,27,28)
InChIKeyWLOHVJUJZWQLCR-UHFFFAOYSA-N
MW395.46 g/mol
LogP4.13
Rot. Bonds5

About 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(1,3-oxazol-5-yl)indole-6-carboxylic acid

3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(1,3-oxazol-5-yl)indole-6-carboxylic acid (PubChem CID 11463575) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(1,3-oxazol-5-yl)indole-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(1,3-oxazol-5-yl)indole-6-carboxylic acid
PubChem CID11463575
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(1,3-oxazol-5-yl)indole-6-carboxylic acid
SMILESCN(C)C(=O)Cn1c(-c2cnco2)c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C22H25N3O4/c1-24(2)19(26)12-25-17-10-15(22(27)28)8-9-16(17)20(14-6-4-3-5-7-14)21(25)18-11-23-13-29-18/h8-11,13-14H,3-7,12H2,1-2H3,(H,27,28)
InChIKeyWLOHVJUJZWQLCR-UHFFFAOYSA-N
XLogP4.13
TPSA88.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

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CID 44596986
CID 5461476
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CID 10433157
CID 10433157
CID 11257918
CID 11257918
CID 46232712
CID 46232712
CID 46233069
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CID 54587649
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CID 70692364
CID 70692364

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(1,3-oxazol-5-yl)indole-6-carboxylic acid?
The IUPAC name of 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(1,3-oxazol-5-yl)indole-6-carboxylic acid (CID 11463575) is 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(1,3-oxazol-5-yl)indole-6-carboxylic acid.
What is the SMILES notation for 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(1,3-oxazol-5-yl)indole-6-carboxylic acid?
The canonical SMILES for 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(1,3-oxazol-5-yl)indole-6-carboxylic acid is CN(C)C(=O)Cn1c(-c2cnco2)c(C2CCCCC2)c2ccc(C(=O)O)cc21.
What is the InChIKey of 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(1,3-oxazol-5-yl)indole-6-carboxylic acid?
The InChIKey is WLOHVJUJZWQLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-24(2)19(26)12-25-17-10-15(22(27)28)8-9-16(17)20(14-6-4-3-5-7-14)21(25)18-11-23-13-29-18/h8-11,13-14H,3-7,12H2,1-2H3,(H,27,28).
What are the key properties of 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(1,3-oxazol-5-yl)indole-6-carboxylic acid?
3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(1,3-oxazol-5-yl)indole-6-carboxylic acid has a molecular weight of 395.46 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(1,3-oxazol-5-yl)indole-6-carboxylic acid is sourced from PubChem (CID 11463575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).