ethane;methyl 3-cyclohexyl-1-methyl-2-(1,3-oxazol-5-yl)indole-6-carboxylate

C22H28N2O3 — CID 142207585

IUPACethane;methyl 3-cyclohexyl-1-methyl-2-(1,3-oxazol-5-yl)indole-6-carboxylate
SMILESCC.COC(=O)c1ccc2c(C3CCCCC3)c(-c3cnco3)n(C)c2c1
InChIInChI=1S/C20H22N2O3.C2H6/c1-22-16-10-14(20(23)24-2)8-9-15(16)18(13-6-4-3-5-7-13)19(22)17-11-21-12-25-17;1-2/h8-13H,3-7H2,1-2H3;1-2H3
InChIKeyPSAVQBMWRPKRHZ-UHFFFAOYSA-N
MW368.48 g/mol
LogP5.69
Rot. Bonds3

About ethane;methyl 3-cyclohexyl-1-methyl-2-(1,3-oxazol-5-yl)indole-6-carboxylate

ethane;methyl 3-cyclohexyl-1-methyl-2-(1,3-oxazol-5-yl)indole-6-carboxylate (PubChem CID 142207585) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is ethane;methyl 3-cyclohexyl-1-methyl-2-(1,3-oxazol-5-yl)indole-6-carboxylate.

Molecular Properties

Compound Nameethane;methyl 3-cyclohexyl-1-methyl-2-(1,3-oxazol-5-yl)indole-6-carboxylate
PubChem CID142207585
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Nameethane;methyl 3-cyclohexyl-1-methyl-2-(1,3-oxazol-5-yl)indole-6-carboxylate
SMILESCC.COC(=O)c1ccc2c(C3CCCCC3)c(-c3cnco3)n(C)c2c1
InChIInChI=1S/C20H22N2O3.C2H6/c1-22-16-10-14(20(23)24-2)8-9-15(16)18(13-6-4-3-5-7-13)19(22)17-11-21-12-25-17;1-2/h8-13H,3-7H2,1-2H3;1-2H3
InChIKeyPSAVQBMWRPKRHZ-UHFFFAOYSA-N
XLogP5.69
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.48
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-cyclopentyl-2-(4-methoxyphenyl)-1-methylindole-6-carboxylate
CID 59127758
2-bromoprop-1-ene;methyl 3-cyclopentyl-1,2-dimethylindole-6-carboxylate
CID 123693531
1-[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindol-6-yl]ethanone;ethane
CID 143166821
2-(1H-benzimidazol-2-yl)-3-cyclohexyl-1-methylindole-6-carboxylic acid;methyl 2-(1H-benzimidazol-2-yl)-3-cyclohexyl-1-methylindole-6-carboxylate;methyl 3-cyclohexyl-2-formyl-1-methylindole-6-carboxylate
CID 160932506
methyl 11-cyclohexyl-6-hydroxy-6H-isoindolo[2,1-a]indole-3-carboxylate
CID 11552259
methyl 3-cyclohexyl-1-ethyl-2-(furan-3-yl)indole-6-carboxylate
CID 58866261
methyl 3-cyclopentyl-1-methyl-2-(4,4,5,5-tetramethyloxaborolan-2-yl)indole-6-carboxylate
CID 71084687
methyl 2-(2-bromoacetyl)-3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylate
CID 21105283
methyl 1-(2-aminoethyl)-2-bromo-3-cyclohexylindole-6-carboxylate
CID 23152393
methyl 17-cyclohexyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carboxylate
CID 58765189
methyl 19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate
CID 11995326
3-cyclopentyl-1-methyl-2-propylindole-6-carboxylic acid;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-1-methyl-2-propylindole-6-carboxylate
CID 158309522

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-cyclohexyl-1-methyl-2-(1,3-oxazol-5-yl)indole-6-carboxylate?
The IUPAC name of ethane;methyl 3-cyclohexyl-1-methyl-2-(1,3-oxazol-5-yl)indole-6-carboxylate (CID 142207585) is ethane;methyl 3-cyclohexyl-1-methyl-2-(1,3-oxazol-5-yl)indole-6-carboxylate.
What is the SMILES notation for ethane;methyl 3-cyclohexyl-1-methyl-2-(1,3-oxazol-5-yl)indole-6-carboxylate?
The canonical SMILES for ethane;methyl 3-cyclohexyl-1-methyl-2-(1,3-oxazol-5-yl)indole-6-carboxylate is CC.COC(=O)c1ccc2c(C3CCCCC3)c(-c3cnco3)n(C)c2c1.
What is the InChIKey of ethane;methyl 3-cyclohexyl-1-methyl-2-(1,3-oxazol-5-yl)indole-6-carboxylate?
The InChIKey is PSAVQBMWRPKRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3.C2H6/c1-22-16-10-14(20(23)24-2)8-9-15(16)18(13-6-4-3-5-7-13)19(22)17-11-21-12-25-17;1-2/h8-13H,3-7H2,1-2H3;1-2H3.
What are the key properties of ethane;methyl 3-cyclohexyl-1-methyl-2-(1,3-oxazol-5-yl)indole-6-carboxylate?
ethane;methyl 3-cyclohexyl-1-methyl-2-(1,3-oxazol-5-yl)indole-6-carboxylate has a molecular weight of 368.48 g/mol, XLogP of 5.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 3-cyclohexyl-1-methyl-2-(1,3-oxazol-5-yl)indole-6-carboxylate is sourced from PubChem (CID 142207585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).