methyl 2-[5-bromo-1-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxoindol-3-yl]prop-2-enoate

C18H20BrNO6 — CID 56958646

IUPACmethyl 2-[5-bromo-1-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxoindol-3-yl]prop-2-enoate
SMILESC=C(C(=O)OC)C1(OC(=O)OC(C)(C)C)C(=O)N(C)c2ccc(Br)cc21
InChIInChI=1S/C18H20BrNO6/c1-10(14(21)24-6)18(26-16(23)25-17(2,3)4)12-9-11(19)7-8-13(12)20(5)15(18)22/h7-9H,1H2,2-6H3
InChIKeyQKPNJZZGZXETGP-UHFFFAOYSA-N
MW426.26 g/mol
LogP3.30
Rot. Bonds3

About methyl 2-[5-bromo-1-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxoindol-3-yl]prop-2-enoate

methyl 2-[5-bromo-1-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxoindol-3-yl]prop-2-enoate (PubChem CID 56958646) has the molecular formula C18H20BrNO6 and a molecular weight of 426.26 g/mol. Its IUPAC name is methyl 2-[5-bromo-1-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxoindol-3-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[5-bromo-1-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxoindol-3-yl]prop-2-enoate
PubChem CID56958646
Molecular FormulaC18H20BrNO6
Molecular Weight426.26 g/mol
Exact Mass425.05
IUPAC Namemethyl 2-[5-bromo-1-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxoindol-3-yl]prop-2-enoate
SMILESC=C(C(=O)OC)C1(OC(=O)OC(C)(C)C)C(=O)N(C)c2ccc(Br)cc21
InChIInChI=1S/C18H20BrNO6/c1-10(14(21)24-6)18(26-16(23)25-17(2,3)4)12-9-11(19)7-8-13(12)20(5)15(18)22/h7-9H,1H2,2-6H3
InChIKeyQKPNJZZGZXETGP-UHFFFAOYSA-N
XLogP3.30
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.26
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(3-benzylsulfanyl-5-bromo-1-methyl-2-oxoindol-3-yl)prop-2-enoate
CID 90467840
tert-butyl N-[3-(3-acetylphenyl)-5-bromo-1-methyl-2-oxoindol-3-yl]carbamate
CID 132531168
methyl 2-(5-fluoro-3-hydroxy-1-methyl-2-oxoindol-3-yl)prop-2-enoate
CID 44541461
tert-butyl N-[(3S)-5-bromo-1-methyl-3-(1-methylindol-3-yl)-2-oxoindol-3-yl]carbamate
CID 102451334
tert-butyl N-[(3S)-3-(1-acetyl-3-oxo-2H-indol-2-yl)-5-bromo-1-methyl-2-oxoindol-3-yl]carbamate
CID 134850609
tert-butyl (3R)-5-bromo-3',3'-dicyano-1-methyl-5'-methylidene-2-oxospiro[indole-3,2'-pyrrolidine]-1'-carboxylate
CID 139040998
(3R)-5-bromo-3-hydroxy-1-methyl-3-(2-methylprop-2-enyl)indol-2-one
CID 102579901
methyl 5'-bromo-1'-methyl-2'-oxospiro[3H-furan-2,3'-indole]-4-carboxylate
CID 71560337
2-[[(3S)-5-bromo-3-hydroxy-1-methyl-2-oxoindol-3-yl]methyl]-N-(4-methylphenyl)prop-2-enamide
CID 122226619
[5-bromo-3-(cyclohexylcarbamoyl)-1-methyl-2-oxoindol-3-yl] benzoate
CID 102206061
ethyl (Z)-3-bromo-2-(5-bromo-3-hydroxy-1-methyl-2-oxoindol-3-yl)prop-2-enoate
CID 134853136
tert-butyl N-(5-chloro-3-cyano-1-methyl-2-oxoindol-3-yl)carbamate
CID 102430954

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-bromo-1-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxoindol-3-yl]prop-2-enoate?
The IUPAC name of methyl 2-[5-bromo-1-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxoindol-3-yl]prop-2-enoate (CID 56958646) is methyl 2-[5-bromo-1-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxoindol-3-yl]prop-2-enoate.
What is the SMILES notation for methyl 2-[5-bromo-1-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxoindol-3-yl]prop-2-enoate?
The canonical SMILES for methyl 2-[5-bromo-1-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxoindol-3-yl]prop-2-enoate is C=C(C(=O)OC)C1(OC(=O)OC(C)(C)C)C(=O)N(C)c2ccc(Br)cc21.
What is the InChIKey of methyl 2-[5-bromo-1-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxoindol-3-yl]prop-2-enoate?
The InChIKey is QKPNJZZGZXETGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO6/c1-10(14(21)24-6)18(26-16(23)25-17(2,3)4)12-9-11(19)7-8-13(12)20(5)15(18)22/h7-9H,1H2,2-6H3.
What are the key properties of methyl 2-[5-bromo-1-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxoindol-3-yl]prop-2-enoate?
methyl 2-[5-bromo-1-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxoindol-3-yl]prop-2-enoate has a molecular weight of 426.26 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-bromo-1-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxoindol-3-yl]prop-2-enoate is sourced from PubChem (CID 56958646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).