methyl (E)-3-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-enoate

C25H27BrN2O6S — CID 15508375

IUPACmethyl (E)-3-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-enoate
SMILESCOC(=O)/C(=C\c1cn(S(=O)(=O)c2ccc(C)cc2)c2cccc(Br)c12)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C25H27BrN2O6S/c1-16-10-12-18(13-11-16)35(31,32)28-15-17(22-19(26)8-7-9-20(22)28)14-21(23(29)33-6)27(5)24(30)34-25(2,3)4/h7-15H,1-6H3/b21-14+
InChIKeyKKUDHNMSBRPNEF-KGENOOAVSA-N
MW563.47 g/mol
LogP5.33
Rot. Bonds5

About methyl (E)-3-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-enoate

methyl (E)-3-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-enoate (PubChem CID 15508375) has the molecular formula C25H27BrN2O6S and a molecular weight of 563.47 g/mol. Its IUPAC name is methyl (E)-3-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-enoate
PubChem CID15508375
Molecular FormulaC25H27BrN2O6S
Molecular Weight563.47 g/mol
Exact Mass562.08
IUPAC Namemethyl (E)-3-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-enoate
SMILESCOC(=O)/C(=C\c1cn(S(=O)(=O)c2ccc(C)cc2)c2cccc(Br)c12)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C25H27BrN2O6S/c1-16-10-12-18(13-11-16)35(31,32)28-15-17(22-19(26)8-7-9-20(22)28)14-21(23(29)33-6)27(5)24(30)34-25(2,3)4/h7-15H,1-6H3/b21-14+
InChIKeyKKUDHNMSBRPNEF-KGENOOAVSA-N
XLogP5.33
TPSA94.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.47
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-3-(2,2-dibromoethenyl)-1-(4-methylphenyl)sulfonylindole
CID 53375363
methyl (E)-3-[1-(benzenesulfonyl)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]indol-3-yl]-2-(1H-pyrrol-3-yl)prop-2-enoate
CID 71505017
methyl 3-[acetyl(prop-2-enyl)amino]-3-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]propanoate
CID 101487409
methyl (E)-3-[1-(benzenesulfonyl)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]indol-3-yl]-2-[1-tri(propan-2-yl)silylpyrrol-3-yl]prop-2-enoate
CID 71505015
tert-butyl N-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
CID 66925017
tert-butyl N-methyl-N-[(4R,5S)-1-(4-methylphenyl)sulfonyl-5-(2-methylprop-2-enyl)-4,5-dihydro-3H-benzo[cd]indol-4-yl]carbamate
CID 10815070
methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridin-2-ylprop-2-enoate
CID 131748881
3-bromo-1-(4-methylphenyl)sulfonyl-4-prop-2-enylindole
CID 11280729
methyl (2R)-3-[1-(4-methylphenyl)sulfonyl-4-nitroindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 90443814
tert-butyl N-methyl-N-[2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-2-oxoethyl]carbamate
CID 90359093
methyl (6aR,9S)-4,7-bis-(4-methylphenyl)sulfonyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxylate
CID 25146296
(E)-1-[4-chloro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-(dimethylamino)prop-2-en-1-one
CID 16751450

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-enoate (CID 15508375) is methyl (E)-3-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-enoate is COC(=O)/C(=C\c1cn(S(=O)(=O)c2ccc(C)cc2)c2cccc(Br)c12)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl (E)-3-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-enoate?
The InChIKey is KKUDHNMSBRPNEF-KGENOOAVSA-N. The full InChI is InChI=1S/C25H27BrN2O6S/c1-16-10-12-18(13-11-16)35(31,32)28-15-17(22-19(26)8-7-9-20(22)28)14-21(23(29)33-6)27(5)24(30)34-25(2,3)4/h7-15H,1-6H3/b21-14+.
What are the key properties of methyl (E)-3-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-enoate?
methyl (E)-3-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-enoate has a molecular weight of 563.47 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-enoate is sourced from PubChem (CID 15508375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).