methyl 2-(3-benzylsulfanyl-5-bromo-1-methyl-2-oxoindol-3-yl)prop-2-enoate

C20H18BrNO3S — CID 90467840

IUPACmethyl 2-(3-benzylsulfanyl-5-bromo-1-methyl-2-oxoindol-3-yl)prop-2-enoate
SMILESC=C(C(=O)OC)C1(SCc2ccccc2)C(=O)N(C)c2ccc(Br)cc21
InChIInChI=1S/C20H18BrNO3S/c1-13(18(23)25-3)20(26-12-14-7-5-4-6-8-14)16-11-15(21)9-10-17(16)22(2)19(20)24/h4-11H,1,12H2,2-3H3
InChIKeyIBVNLUMPYUVXLV-UHFFFAOYSA-N
MW432.34 g/mol
LogP4.28
Rot. Bonds5

About methyl 2-(3-benzylsulfanyl-5-bromo-1-methyl-2-oxoindol-3-yl)prop-2-enoate

methyl 2-(3-benzylsulfanyl-5-bromo-1-methyl-2-oxoindol-3-yl)prop-2-enoate (PubChem CID 90467840) has the molecular formula C20H18BrNO3S and a molecular weight of 432.34 g/mol. Its IUPAC name is methyl 2-(3-benzylsulfanyl-5-bromo-1-methyl-2-oxoindol-3-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-(3-benzylsulfanyl-5-bromo-1-methyl-2-oxoindol-3-yl)prop-2-enoate
PubChem CID90467840
Molecular FormulaC20H18BrNO3S
Molecular Weight432.34 g/mol
Exact Mass431.02
IUPAC Namemethyl 2-(3-benzylsulfanyl-5-bromo-1-methyl-2-oxoindol-3-yl)prop-2-enoate
SMILESC=C(C(=O)OC)C1(SCc2ccccc2)C(=O)N(C)c2ccc(Br)cc21
InChIInChI=1S/C20H18BrNO3S/c1-13(18(23)25-3)20(26-12-14-7-5-4-6-8-14)16-11-15(21)9-10-17(16)22(2)19(20)24/h4-11H,1,12H2,2-3H3
InChIKeyIBVNLUMPYUVXLV-UHFFFAOYSA-N
XLogP4.28
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.34
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[5-bromo-1-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxoindol-3-yl]prop-2-enoate
CID 56958646
(3S)-3-anilino-5-bromo-1-methyl-3-phenylindol-2-one
CID 135032610
(3R)-5-bromo-3-hydroxy-1-methyl-3-(2-methylprop-2-enyl)indol-2-one
CID 102579901
methyl 2-(5-fluoro-3-hydroxy-1-methyl-2-oxoindol-3-yl)prop-2-enoate
CID 44541461
(3S)-5-bromo-3-hydroxy-1-methyl-3-[(2S)-1-oxo-1-phenylpropan-2-yl]indol-2-one
CID 7281206
methyl (3S)-3-[(3S)-3-methoxycarbonyl-1-methyl-2-oxoindol-3-yl]-1-methyl-2-oxoindole-3-carboxylate
CID 122219444
(3S)-5-bromo-3-hydroxy-1-methyl-3-[(Z)-2-oxo-4-phenylbut-3-enyl]indol-2-one
CID 93045541
(3R)-5-bromo-3-hydroxy-1-methyl-3-[(Z)-2-oxo-4-phenylbut-3-enyl]indol-2-one
CID 93045540
(3S)-3-benzylsulfanyl-3-[(2-methoxyphenyl)methyl]-1-methylindol-2-one
CID 122210435
ethyl (Z)-3-bromo-2-(5-bromo-3-hydroxy-1-methyl-2-oxoindol-3-yl)prop-2-enoate
CID 134853136
(3R)-5-bromo-3-hydroxy-1-methyl-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one
CID 7281230
2-[(3R)-3-benzyl-1-methyl-2-oxoindol-3-yl]-N-(2-methoxyethyl)acetamide
CID 95551779

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-benzylsulfanyl-5-bromo-1-methyl-2-oxoindol-3-yl)prop-2-enoate?
The IUPAC name of methyl 2-(3-benzylsulfanyl-5-bromo-1-methyl-2-oxoindol-3-yl)prop-2-enoate (CID 90467840) is methyl 2-(3-benzylsulfanyl-5-bromo-1-methyl-2-oxoindol-3-yl)prop-2-enoate.
What is the SMILES notation for methyl 2-(3-benzylsulfanyl-5-bromo-1-methyl-2-oxoindol-3-yl)prop-2-enoate?
The canonical SMILES for methyl 2-(3-benzylsulfanyl-5-bromo-1-methyl-2-oxoindol-3-yl)prop-2-enoate is C=C(C(=O)OC)C1(SCc2ccccc2)C(=O)N(C)c2ccc(Br)cc21.
What is the InChIKey of methyl 2-(3-benzylsulfanyl-5-bromo-1-methyl-2-oxoindol-3-yl)prop-2-enoate?
The InChIKey is IBVNLUMPYUVXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrNO3S/c1-13(18(23)25-3)20(26-12-14-7-5-4-6-8-14)16-11-15(21)9-10-17(16)22(2)19(20)24/h4-11H,1,12H2,2-3H3.
What are the key properties of methyl 2-(3-benzylsulfanyl-5-bromo-1-methyl-2-oxoindol-3-yl)prop-2-enoate?
methyl 2-(3-benzylsulfanyl-5-bromo-1-methyl-2-oxoindol-3-yl)prop-2-enoate has a molecular weight of 432.34 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-benzylsulfanyl-5-bromo-1-methyl-2-oxoindol-3-yl)prop-2-enoate is sourced from PubChem (CID 90467840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).