tert-butyl 2-[(R)-[(3R)-1,3-dimethyl-2-oxoindol-3-yl]-(4-nitrophenyl)methyl]prop-2-enoate

C24H26N2O5 — CID 132599832

IUPACtert-butyl 2-[(R)-[(3R)-1,3-dimethyl-2-oxoindol-3-yl]-(4-nitrophenyl)methyl]prop-2-enoate
SMILESC=C(C(=O)OC(C)(C)C)[C@H](c1ccc([N+](=O)[O-])cc1)[C@@]1(C)C(=O)N(C)c2ccccc21
InChIInChI=1S/C24H26N2O5/c1-15(21(27)31-23(2,3)4)20(16-11-13-17(14-12-16)26(29)30)24(5)18-9-7-8-10-19(18)25(6)22(24)28/h7-14,20H,1H2,2-6H3/t20-,24+/m1/s1
InChIKeyPQMIYGFDIFCOME-YKSBVNFPSA-N
MW422.48 g/mol
LogP4.51
Rot. Bonds5

About tert-butyl 2-[(R)-[(3R)-1,3-dimethyl-2-oxoindol-3-yl]-(4-nitrophenyl)methyl]prop-2-enoate

tert-butyl 2-[(R)-[(3R)-1,3-dimethyl-2-oxoindol-3-yl]-(4-nitrophenyl)methyl]prop-2-enoate (PubChem CID 132599832) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is tert-butyl 2-[(R)-[(3R)-1,3-dimethyl-2-oxoindol-3-yl]-(4-nitrophenyl)methyl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 2-[(R)-[(3R)-1,3-dimethyl-2-oxoindol-3-yl]-(4-nitrophenyl)methyl]prop-2-enoate
PubChem CID132599832
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Nametert-butyl 2-[(R)-[(3R)-1,3-dimethyl-2-oxoindol-3-yl]-(4-nitrophenyl)methyl]prop-2-enoate
SMILESC=C(C(=O)OC(C)(C)C)[C@H](c1ccc([N+](=O)[O-])cc1)[C@@]1(C)C(=O)N(C)c2ccccc21
InChIInChI=1S/C24H26N2O5/c1-15(21(27)31-23(2,3)4)20(16-11-13-17(14-12-16)26(29)30)24(5)18-9-7-8-10-19(18)25(6)22(24)28/h7-14,20H,1H2,2-6H3/t20-,24+/m1/s1
InChIKeyPQMIYGFDIFCOME-YKSBVNFPSA-N
XLogP4.51
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[(R)-[(3R)-5-chloro-1,3-dimethyl-2-oxoindol-3-yl]-phenylmethyl]prop-2-enoate
CID 132599834
tert-butyl 2-methylidene-3-(4-nitrophenoxy)carbonyloxybutanoate
CID 178152958
tert-butyl 2-[hydroxy-(3-nitrophenyl)methyl]prop-2-enoate
CID 101468909
(3S)-3-hydroxy-1-methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one
CID 6927066
tert-butyl N-[1-methyl-3-(nitromethyl)-2-oxoindol-3-yl]carbamate
CID 135027360
tert-butyl (3R)-3-[(1S)-2-nitro-1-(4-nitrophenyl)ethyl]-2-oxo-3H-indole-1-carboxylate
CID 73054951
tert-butyl (3R)-3-nitro-2-oxo-3-phenylindole-1-carboxylate
CID 164681239
tert-butyl N-[(3R)-1-methyl-5-nitro-2-oxo-3-phenylmethoxyindol-3-yl]carbamate
CID 122397372
9,9,10-trimethyl-2-nitroacridine
CID 53253608
tert-butyl (E)-2-methylidene-3-nitro-5-phenylpent-4-enoate
CID 174854363
methyl (1R,6R)-1'-methyl-3-(4-nitrophenyl)-2',5-dioxospiro[cyclohex-3-ene-6,3'-indole]-1-carboxylate
CID 132580974
methyl 2-[(S)-(1,3-dioxoisoindol-2-yl)-(4-nitrophenyl)methyl]prop-2-enoate
CID 132541324

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(R)-[(3R)-1,3-dimethyl-2-oxoindol-3-yl]-(4-nitrophenyl)methyl]prop-2-enoate?
The IUPAC name of tert-butyl 2-[(R)-[(3R)-1,3-dimethyl-2-oxoindol-3-yl]-(4-nitrophenyl)methyl]prop-2-enoate (CID 132599832) is tert-butyl 2-[(R)-[(3R)-1,3-dimethyl-2-oxoindol-3-yl]-(4-nitrophenyl)methyl]prop-2-enoate.
What is the SMILES notation for tert-butyl 2-[(R)-[(3R)-1,3-dimethyl-2-oxoindol-3-yl]-(4-nitrophenyl)methyl]prop-2-enoate?
The canonical SMILES for tert-butyl 2-[(R)-[(3R)-1,3-dimethyl-2-oxoindol-3-yl]-(4-nitrophenyl)methyl]prop-2-enoate is C=C(C(=O)OC(C)(C)C)[C@H](c1ccc([N+](=O)[O-])cc1)[C@@]1(C)C(=O)N(C)c2ccccc21.
What is the InChIKey of tert-butyl 2-[(R)-[(3R)-1,3-dimethyl-2-oxoindol-3-yl]-(4-nitrophenyl)methyl]prop-2-enoate?
The InChIKey is PQMIYGFDIFCOME-YKSBVNFPSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-15(21(27)31-23(2,3)4)20(16-11-13-17(14-12-16)26(29)30)24(5)18-9-7-8-10-19(18)25(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)-1,3-dimethyl-2-oxoindol-3-yl]-(4-nitrophenyl)methyl]prop-2-enoate?
tert-butyl 2-[(R)-[(3R)-1,3-dimethyl-2-oxoindol-3-yl]-(4-nitrophenyl)methyl]prop-2-enoate has a molecular weight of 422.48 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(R)-[(3R)-1,3-dimethyl-2-oxoindol-3-yl]-(4-nitrophenyl)methyl]prop-2-enoate is sourced from PubChem (CID 132599832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).