methyl 3-[acetyl(prop-2-enyl)amino]-3-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]propanoate

C24H25BrN2O5S — CID 101487409

IUPACmethyl 3-[acetyl(prop-2-enyl)amino]-3-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]propanoate
SMILESC=CCN(C(C)=O)C(CC(=O)OC)c1cn(S(=O)(=O)c2ccc(C)cc2)c2cccc(Br)c12
InChIInChI=1S/C24H25BrN2O5S/c1-5-13-26(17(3)28)22(14-23(29)32-4)19-15-27(21-8-6-7-20(25)24(19)21)33(30,31)18-11-9-16(2)10-12-18/h5-12,15,22H,1,13-14H2,2-4H3
InChIKeySMNLKIIAHDLNCN-UHFFFAOYSA-N
MW533.44 g/mol
LogP4.59
Rot. Bonds8

About methyl 3-[acetyl(prop-2-enyl)amino]-3-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]propanoate

methyl 3-[acetyl(prop-2-enyl)amino]-3-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]propanoate (PubChem CID 101487409) has the molecular formula C24H25BrN2O5S and a molecular weight of 533.44 g/mol. Its IUPAC name is methyl 3-[acetyl(prop-2-enyl)amino]-3-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[acetyl(prop-2-enyl)amino]-3-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]propanoate
PubChem CID101487409
Molecular FormulaC24H25BrN2O5S
Molecular Weight533.44 g/mol
Exact Mass532.07
IUPAC Namemethyl 3-[acetyl(prop-2-enyl)amino]-3-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]propanoate
SMILESC=CCN(C(C)=O)C(CC(=O)OC)c1cn(S(=O)(=O)c2ccc(C)cc2)c2cccc(Br)c12
InChIInChI=1S/C24H25BrN2O5S/c1-5-13-26(17(3)28)22(14-23(29)32-4)19-15-27(21-8-6-7-20(25)24(19)21)33(30,31)18-11-9-16(2)10-12-18/h5-12,15,22H,1,13-14H2,2-4H3
InChIKeySMNLKIIAHDLNCN-UHFFFAOYSA-N
XLogP4.59
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.44
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-1-(4-methylphenyl)sulfonyl-4-prop-2-enylindole
CID 11280729
methyl (E)-3-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-enoate
CID 15508375
4-bromo-3-(2,2-dibromoethenyl)-1-(4-methylphenyl)sulfonylindole
CID 53375363
methyl 2-amino-2-[1-(4-methylphenyl)sulfonylindol-3-yl]acetate
CID 134818170
methyl 2-[1-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-benzo[cd]indol-5-yl]acetate
CID 15338578
methyl (2R,3S)-2,3-dihydroxy-3-[1-(4-methylphenyl)sulfonylindol-3-yl]propanoate
CID 11153480
N-[(1R)-1-[3-bromo-1-(4-methylphenyl)sulfonylindol-4-yl]-3-hydroxy-3-methylbutyl]-2-nitrobenzenesulfonamide
CID 25111393
methyl (2S)-2-amino-3-[1-(4-methylphenyl)sulfonyl-4-nitroindol-3-yl]propanoate
CID 90443816
(E)-1-[4-chloro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-(dimethylamino)prop-2-en-1-one
CID 16751450
5-[[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carbaldehyde
CID 138970193
(R)-2-methyl-N-[(1S)-1-[1-(4-methylphenyl)sulfonylindol-3-yl]but-3-enyl]propane-2-sulfinamide
CID 54589785
ethyl (2Z)-2-[2-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-phenylethylidene]pent-4-enoate
CID 56602426

Frequently Asked Questions

What is the IUPAC name of methyl 3-[acetyl(prop-2-enyl)amino]-3-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]propanoate?
The IUPAC name of methyl 3-[acetyl(prop-2-enyl)amino]-3-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]propanoate (CID 101487409) is methyl 3-[acetyl(prop-2-enyl)amino]-3-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]propanoate.
What is the SMILES notation for methyl 3-[acetyl(prop-2-enyl)amino]-3-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]propanoate?
The canonical SMILES for methyl 3-[acetyl(prop-2-enyl)amino]-3-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]propanoate is C=CCN(C(C)=O)C(CC(=O)OC)c1cn(S(=O)(=O)c2ccc(C)cc2)c2cccc(Br)c12.
What is the InChIKey of methyl 3-[acetyl(prop-2-enyl)amino]-3-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]propanoate?
The InChIKey is SMNLKIIAHDLNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrN2O5S/c1-5-13-26(17(3)28)22(14-23(29)32-4)19-15-27(21-8-6-7-20(25)24(19)21)33(30,31)18-11-9-16(2)10-12-18/h5-12,15,22H,1,13-14H2,2-4H3.
What are the key properties of methyl 3-[acetyl(prop-2-enyl)amino]-3-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]propanoate?
methyl 3-[acetyl(prop-2-enyl)amino]-3-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]propanoate has a molecular weight of 533.44 g/mol, XLogP of 4.59, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[acetyl(prop-2-enyl)amino]-3-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]propanoate is sourced from PubChem (CID 101487409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).