3-cyclohexyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[(Z)-2-hydroxyprop-1-enyl]amino]-1H-indol-2-one

C22H27N3O3 — CID 138538690

IUPAC3-cyclohexyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[(Z)-2-hydroxyprop-1-enyl]amino]-1H-indol-2-one
SMILESC/C(O)=C/NC1(C2CCCCC2)C(=O)Nc2ccc(-c3c(C)noc3C)cc21
InChIInChI=1S/C22H27N3O3/c1-13(26)12-23-22(17-7-5-4-6-8-17)18-11-16(9-10-19(18)24-21(22)27)20-14(2)25-28-15(20)3/h9-12,17,23,26H,4-8H2,1-3H3,(H,24,27)/b13-12-
InChIKeyXZRQUNKOJGOROM-SEYXRHQNSA-N
MW381.48 g/mol
LogP4.70
Rot. Bonds4

About 3-cyclohexyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[(Z)-2-hydroxyprop-1-enyl]amino]-1H-indol-2-one

3-cyclohexyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[(Z)-2-hydroxyprop-1-enyl]amino]-1H-indol-2-one (PubChem CID 138538690) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 3-cyclohexyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[(Z)-2-hydroxyprop-1-enyl]amino]-1H-indol-2-one.

Molecular Properties

Compound Name3-cyclohexyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[(Z)-2-hydroxyprop-1-enyl]amino]-1H-indol-2-one
PubChem CID138538690
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name3-cyclohexyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[(Z)-2-hydroxyprop-1-enyl]amino]-1H-indol-2-one
SMILESC/C(O)=C/NC1(C2CCCCC2)C(=O)Nc2ccc(-c3c(C)noc3C)cc21
InChIInChI=1S/C22H27N3O3/c1-13(26)12-23-22(17-7-5-4-6-8-17)18-11-16(9-10-19(18)24-21(22)27)20-14(2)25-28-15(20)3/h9-12,17,23,26H,4-8H2,1-3H3,(H,24,27)/b13-12-
InChIKeyXZRQUNKOJGOROM-SEYXRHQNSA-N
XLogP4.70
TPSA87.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

3-cyclohexyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(1-hydroxypropan-2-ylamino)-1H-indol-2-one
CID 118691555
3-cyclohexyl-3-[2-(dimethylamino)ethylamino]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-2-one
CID 86281108
5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(2-hydroxyethyl)-3-phenyl-1H-indol-2-one
CID 86281901
5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[(2S)-2-hydroxypropyl]amino]-3-phenyl-1H-indol-2-one;sulfane
CID 159707842
3-cyclohexyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-piperazin-1-yl-1H-inden-2-one
CID 152877042
5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(2S)-3-hydroxy-2-methylpropyl]-3-phenyl-1H-indol-2-one
CID 158705182
tert-butyl 3-[[(S)-tert-butylsulfinyl]amino]-3-cyclohexyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxoindole-1-carboxylate;sulfane
CID 162228460
9-(3,5-dimethyl-1,2-oxazol-4-yl)-10b-phenyl-3,4-dihydro-2H-[1,3]oxazino[2,3-a]isoindol-6-one
CID 86295675
(3R)-4-cyclopentyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methyl-1,3-dihydroquinoxalin-2-one
CID 123131593
6-(3,5-dimethyl-1,2-oxazol-4-yl)-3,4-dihydro-1H-quinazolin-2-one
CID 144546360
methyl (2R)-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-3-phenyl-1H-indol-3-yl]methyl]-3-(3H-pyrrol-4-yl)propanoate;sulfane
CID 158495046
4-(1H-indazol-6-yl)-3,5-dimethyl-1,2-oxazole
CID 118937091

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[(Z)-2-hydroxyprop-1-enyl]amino]-1H-indol-2-one?
The IUPAC name of 3-cyclohexyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[(Z)-2-hydroxyprop-1-enyl]amino]-1H-indol-2-one (CID 138538690) is 3-cyclohexyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[(Z)-2-hydroxyprop-1-enyl]amino]-1H-indol-2-one.
What is the SMILES notation for 3-cyclohexyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[(Z)-2-hydroxyprop-1-enyl]amino]-1H-indol-2-one?
The canonical SMILES for 3-cyclohexyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[(Z)-2-hydroxyprop-1-enyl]amino]-1H-indol-2-one is C/C(O)=C/NC1(C2CCCCC2)C(=O)Nc2ccc(-c3c(C)noc3C)cc21.
What is the InChIKey of 3-cyclohexyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[(Z)-2-hydroxyprop-1-enyl]amino]-1H-indol-2-one?
The InChIKey is XZRQUNKOJGOROM-SEYXRHQNSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-13(26)12-23-22(17-7-5-4-6-8-17)18-11-16(9-10-19(18)24-21(22)27)20-14(2)25-28-15(20)3/h9-12,17,23,26H,4-8H2,1-3H3,(H,24,27)/b13-12-.
What are the key properties of 3-cyclohexyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[(Z)-2-hydroxyprop-1-enyl]amino]-1H-indol-2-one?
3-cyclohexyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[(Z)-2-hydroxyprop-1-enyl]amino]-1H-indol-2-one has a molecular weight of 381.48 g/mol, XLogP of 4.70, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[(Z)-2-hydroxyprop-1-enyl]amino]-1H-indol-2-one is sourced from PubChem (CID 138538690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).