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

C23H27N3O4 — CID 69349893

IUPAC3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-5-methyl-2-(1,3-oxazol-5-yl)indole-6-carboxylic acid
SMILESCc1cc2c(C3CCCCC3)c(-c3cnco3)n(CC(=O)N(C)C)c2cc1C(=O)O
InChIInChI=1S/C23H27N3O4/c1-14-9-17-18(10-16(14)23(28)29)26(12-20(27)25(2)3)22(19-11-24-13-30-19)21(17)15-7-5-4-6-8-15/h9-11,13,15H,4-8,12H2,1-3H3,(H,28,29)
InChIKeyGFASSGROGQLEPJ-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.44
Rot. Bonds5

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

3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-5-methyl-2-(1,3-oxazol-5-yl)indole-6-carboxylic acid (PubChem CID 69349893) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-5-methyl-2-(1,3-oxazol-5-yl)indole-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-5-methyl-2-(1,3-oxazol-5-yl)indole-6-carboxylic acid
PubChem CID69349893
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-5-methyl-2-(1,3-oxazol-5-yl)indole-6-carboxylic acid
SMILESCc1cc2c(C3CCCCC3)c(-c3cnco3)n(CC(=O)N(C)C)c2cc1C(=O)O
InChIInChI=1S/C23H27N3O4/c1-14-9-17-18(10-16(14)23(28)29)26(12-20(27)25(2)3)22(19-11-24-13-30-19)21(17)15-7-5-4-6-8-15/h9-11,13,15H,4-8,12H2,1-3H3,(H,28,29)
InChIKeyGFASSGROGQLEPJ-UHFFFAOYSA-N
XLogP4.44
TPSA88.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.44
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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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-5-methyl-2-(1,3-oxazol-5-yl)indole-6-carboxylic acid?
The IUPAC name of 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-5-methyl-2-(1,3-oxazol-5-yl)indole-6-carboxylic acid (CID 69349893) is 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-5-methyl-2-(1,3-oxazol-5-yl)indole-6-carboxylic acid.
What is the SMILES notation for 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-5-methyl-2-(1,3-oxazol-5-yl)indole-6-carboxylic acid?
The canonical SMILES for 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-5-methyl-2-(1,3-oxazol-5-yl)indole-6-carboxylic acid is Cc1cc2c(C3CCCCC3)c(-c3cnco3)n(CC(=O)N(C)C)c2cc1C(=O)O.
What is the InChIKey of 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-5-methyl-2-(1,3-oxazol-5-yl)indole-6-carboxylic acid?
The InChIKey is GFASSGROGQLEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-14-9-17-18(10-16(14)23(28)29)26(12-20(27)25(2)3)22(19-11-24-13-30-19)21(17)15-7-5-4-6-8-15/h9-11,13,15H,4-8,12H2,1-3H3,(H,28,29).
What are the key properties of 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-5-methyl-2-(1,3-oxazol-5-yl)indole-6-carboxylic acid?
3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-5-methyl-2-(1,3-oxazol-5-yl)indole-6-carboxylic acid has a molecular weight of 409.49 g/mol, XLogP of 4.44, 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]-5-methyl-2-(1,3-oxazol-5-yl)indole-6-carboxylic acid is sourced from PubChem (CID 69349893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).