tert-butyl 2-[(R)-[(3R)-5-chloro-1,3-dimethyl-2-oxoindol-3-yl]-phenylmethyl]prop-2-enoate

C24H26ClNO3 — CID 132599834

IUPACtert-butyl 2-[(R)-[(3R)-5-chloro-1,3-dimethyl-2-oxoindol-3-yl]-phenylmethyl]prop-2-enoate
SMILESC=C(C(=O)OC(C)(C)C)[C@H](c1ccccc1)[C@@]1(C)C(=O)N(C)c2ccc(Cl)cc21
InChIInChI=1S/C24H26ClNO3/c1-15(21(27)29-23(2,3)4)20(16-10-8-7-9-11-16)24(5)18-14-17(25)12-13-19(18)26(6)22(24)28/h7-14,20H,1H2,2-6H3/t20-,24+/m1/s1
InChIKeyJMIHWVYJJDQVNE-YKSBVNFPSA-N
MW411.93 g/mol
LogP5.26
Rot. Bonds4

About tert-butyl 2-[(R)-[(3R)-5-chloro-1,3-dimethyl-2-oxoindol-3-yl]-phenylmethyl]prop-2-enoate

tert-butyl 2-[(R)-[(3R)-5-chloro-1,3-dimethyl-2-oxoindol-3-yl]-phenylmethyl]prop-2-enoate (PubChem CID 132599834) has the molecular formula C24H26ClNO3 and a molecular weight of 411.93 g/mol. Its IUPAC name is tert-butyl 2-[(R)-[(3R)-5-chloro-1,3-dimethyl-2-oxoindol-3-yl]-phenylmethyl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 2-[(R)-[(3R)-5-chloro-1,3-dimethyl-2-oxoindol-3-yl]-phenylmethyl]prop-2-enoate
PubChem CID132599834
Molecular FormulaC24H26ClNO3
Molecular Weight411.93 g/mol
Exact Mass411.16
IUPAC Nametert-butyl 2-[(R)-[(3R)-5-chloro-1,3-dimethyl-2-oxoindol-3-yl]-phenylmethyl]prop-2-enoate
SMILESC=C(C(=O)OC(C)(C)C)[C@H](c1ccccc1)[C@@]1(C)C(=O)N(C)c2ccc(Cl)cc21
InChIInChI=1S/C24H26ClNO3/c1-15(21(27)29-23(2,3)4)20(16-10-8-7-9-11-16)24(5)18-14-17(25)12-13-19(18)26(6)22(24)28/h7-14,20H,1H2,2-6H3/t20-,24+/m1/s1
InChIKeyJMIHWVYJJDQVNE-YKSBVNFPSA-N
XLogP5.26
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.93
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl 2-[(R)-[(3R)-5-chloro-1,3-dimethyl-2-oxoindol-3-yl]-phenylmethyl]prop-2-enoate with MolForge

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Related Compounds

tert-butyl 2-[(R)-[(3R)-1,3-dimethyl-2-oxoindol-3-yl]-(4-nitrophenyl)methyl]prop-2-enoate
CID 132599832
tert-butyl N-(5-chloro-3-cyano-1-methyl-2-oxoindol-3-yl)carbamate
CID 102430954
5-chloro-3-hydroxy-1-methyl-3-(trifluoromethyl)indol-2-one
CID 102474299
tert-butyl 2-[(2,4-dichlorophenyl)-hydroxymethyl]prop-2-enoate
CID 101468908
methyl 2-[5-bromo-1-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxoindol-3-yl]prop-2-enoate
CID 56958646
(3R)-3-[(2S)-but-3-en-2-yl]-5-chloro-3-hydroxy-1-methylindol-2-one
CID 134965310
tert-butyl N-[(S)-[(3S)-1-benzyl-6-chloro-3-fluoro-2-oxoindol-3-yl]-phenylmethyl]carbamate
CID 164670221
(3R)-5-chloro-3-(2,2-difluoroethyl)-1,3-dimethylindol-2-one
CID 125494618
tert-butyl 2-(1-benzyl-5'-chloro-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl)acetate
CID 58017107
(3R)-5-chloro-3-hydroxy-1-methyl-3-prop-2-enylindol-2-one
CID 102579900
tert-butyl (3R,3'R,5'R)-5-chloro-4',4'-dicyano-1'-hydroxy-2-oxo-3',5'-diphenylspiro[indole-3,2'-pyrrolidine]-1-carboxylate
CID 155932288
ethyl (E)-3-chloro-4-[(3S)-5-chloro-1-methyl-2-oxo-3-phenacylindol-3-yl]but-2-enoate
CID 139093889

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(R)-[(3R)-5-chloro-1,3-dimethyl-2-oxoindol-3-yl]-phenylmethyl]prop-2-enoate?
The IUPAC name of tert-butyl 2-[(R)-[(3R)-5-chloro-1,3-dimethyl-2-oxoindol-3-yl]-phenylmethyl]prop-2-enoate (CID 132599834) is tert-butyl 2-[(R)-[(3R)-5-chloro-1,3-dimethyl-2-oxoindol-3-yl]-phenylmethyl]prop-2-enoate.
What is the SMILES notation for tert-butyl 2-[(R)-[(3R)-5-chloro-1,3-dimethyl-2-oxoindol-3-yl]-phenylmethyl]prop-2-enoate?
The canonical SMILES for tert-butyl 2-[(R)-[(3R)-5-chloro-1,3-dimethyl-2-oxoindol-3-yl]-phenylmethyl]prop-2-enoate is C=C(C(=O)OC(C)(C)C)[C@H](c1ccccc1)[C@@]1(C)C(=O)N(C)c2ccc(Cl)cc21.
What is the InChIKey of tert-butyl 2-[(R)-[(3R)-5-chloro-1,3-dimethyl-2-oxoindol-3-yl]-phenylmethyl]prop-2-enoate?
The InChIKey is JMIHWVYJJDQVNE-YKSBVNFPSA-N. The full InChI is InChI=1S/C24H26ClNO3/c1-15(21(27)29-23(2,3)4)20(16-10-8-7-9-11-16)24(5)18-14-17(25)12-13-19(18)26(6)22(24)28/h7-14,20H,1H2,2-6H3/t20-,24+/m1/s1.
What are the key properties of tert-butyl 2-[(R)-[(3R)-5-chloro-1,3-dimethyl-2-oxoindol-3-yl]-phenylmethyl]prop-2-enoate?
tert-butyl 2-[(R)-[(3R)-5-chloro-1,3-dimethyl-2-oxoindol-3-yl]-phenylmethyl]prop-2-enoate has a molecular weight of 411.93 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(R)-[(3R)-5-chloro-1,3-dimethyl-2-oxoindol-3-yl]-phenylmethyl]prop-2-enoate is sourced from PubChem (CID 132599834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).