methyl (E)-2-methyl-3-[(4R,5R)-4-[methyl-(4-methylphenyl)sulfonylamino]-1-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-benzo[cd]indol-5-yl]prop-2-enoate

C31H32N2O6S2 — CID 139095328

IUPACmethyl (E)-2-methyl-3-[(4R,5R)-4-[methyl-(4-methylphenyl)sulfonylamino]-1-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-benzo[cd]indol-5-yl]prop-2-enoate
SMILESCOC(=O)/C(C)=C/[C@@H]1c2cccc3c2c(cn3S(=O)(=O)c2ccc(C)cc2)C[C@H]1N(C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H32N2O6S2/c1-20-9-13-24(14-10-20)40(35,36)32(4)29-18-23-19-33(41(37,38)25-15-11-21(2)12-16-25)28-8-6-7-26(30(23)28)27(29)17-22(3)31(34)39-5/h6-17,19,27,29H,18H2,1-5H3/b22-17+/t27-,29-/m1/s1
InChIKeyJHIMQONEHJQBSB-WDJUNNKUSA-N
MW592.74 g/mol
LogP4.94
Rot. Bonds7

About methyl (E)-2-methyl-3-[(4R,5R)-4-[methyl-(4-methylphenyl)sulfonylamino]-1-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-benzo[cd]indol-5-yl]prop-2-enoate

methyl (E)-2-methyl-3-[(4R,5R)-4-[methyl-(4-methylphenyl)sulfonylamino]-1-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-benzo[cd]indol-5-yl]prop-2-enoate (PubChem CID 139095328) has the molecular formula C31H32N2O6S2 and a molecular weight of 592.74 g/mol. Its IUPAC name is methyl (E)-2-methyl-3-[(4R,5R)-4-[methyl-(4-methylphenyl)sulfonylamino]-1-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-benzo[cd]indol-5-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-methyl-3-[(4R,5R)-4-[methyl-(4-methylphenyl)sulfonylamino]-1-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-benzo[cd]indol-5-yl]prop-2-enoate
PubChem CID139095328
Molecular FormulaC31H32N2O6S2
Molecular Weight592.74 g/mol
Exact Mass592.17
IUPAC Namemethyl (E)-2-methyl-3-[(4R,5R)-4-[methyl-(4-methylphenyl)sulfonylamino]-1-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-benzo[cd]indol-5-yl]prop-2-enoate
SMILESCOC(=O)/C(C)=C/[C@@H]1c2cccc3c2c(cn3S(=O)(=O)c2ccc(C)cc2)C[C@H]1N(C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H32N2O6S2/c1-20-9-13-24(14-10-20)40(35,36)32(4)29-18-23-19-33(41(37,38)25-15-11-21(2)12-16-25)28-8-6-7-26(30(23)28)27(29)17-22(3)31(34)39-5/h6-17,19,27,29H,18H2,1-5H3/b22-17+/t27-,29-/m1/s1
InChIKeyJHIMQONEHJQBSB-WDJUNNKUSA-N
XLogP4.94
TPSA102.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.74
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (E)-2-methyl-3-[(4R,5R)-4-[methyl-(4-methylphenyl)sulfonylamino]-1-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-benzo[cd]indol-5-yl]prop-2-enoate with MolForge

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Related Compounds

3-{1-[(4-Methylphenyl)sulfonyl]-1h-indol-3-yl}acrylic acid
CID 5709603
Methyl 10-acetyl-3-(4-methylphenyl)sulfonyl-9-(2-methylprop-1-enyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaene-11-carboxylate
CID 360114
tert-butyl (Z)-2-fluoro-3-[1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoate
CID 101414554
3-(4-Methylphenyl)sulfonyl-6,7,8,9-tetrahydrobenzo[e]indol-8-amine;2,2,2-trifluoroacetic acid
CID 11190251
ethyl (E)-3-[6-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoate
CID 67289888
ethyl (E)-3-(7-fluoro-1-tosyl-1H-indol-3-yl)acrylate
CID 67290752
ethyl (E)-3-[4-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoate
CID 67290802
ethyl (E)-3-[5-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoate
CID 67291492
Ethyl 3-[6-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoate
CID 77260514
Ethyl 3-[7-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoate
CID 77260635
Ethyl 3-[4-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoate
CID 77260646
Ethyl 3-[5-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoate
CID 77260731

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-methyl-3-[(4R,5R)-4-[methyl-(4-methylphenyl)sulfonylamino]-1-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-benzo[cd]indol-5-yl]prop-2-enoate?
The IUPAC name of methyl (E)-2-methyl-3-[(4R,5R)-4-[methyl-(4-methylphenyl)sulfonylamino]-1-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-benzo[cd]indol-5-yl]prop-2-enoate (CID 139095328) is methyl (E)-2-methyl-3-[(4R,5R)-4-[methyl-(4-methylphenyl)sulfonylamino]-1-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-benzo[cd]indol-5-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-2-methyl-3-[(4R,5R)-4-[methyl-(4-methylphenyl)sulfonylamino]-1-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-benzo[cd]indol-5-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-2-methyl-3-[(4R,5R)-4-[methyl-(4-methylphenyl)sulfonylamino]-1-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-benzo[cd]indol-5-yl]prop-2-enoate is COC(=O)/C(C)=C/[C@@H]1c2cccc3c2c(cn3S(=O)(=O)c2ccc(C)cc2)C[C@H]1N(C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (E)-2-methyl-3-[(4R,5R)-4-[methyl-(4-methylphenyl)sulfonylamino]-1-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-benzo[cd]indol-5-yl]prop-2-enoate?
The InChIKey is JHIMQONEHJQBSB-WDJUNNKUSA-N. The full InChI is InChI=1S/C31H32N2O6S2/c1-20-9-13-24(14-10-20)40(35,36)32(4)29-18-23-19-33(41(37,38)25-15-11-21(2)12-16-25)28-8-6-7-26(30(23)28)27(29)17-22(3)31(34)39-5/h6-17,19,27,29H,18H2,1-5H3/b22-17+/t27-,29-/m1/s1.
What are the key properties of methyl (E)-2-methyl-3-[(4R,5R)-4-[methyl-(4-methylphenyl)sulfonylamino]-1-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-benzo[cd]indol-5-yl]prop-2-enoate?
methyl (E)-2-methyl-3-[(4R,5R)-4-[methyl-(4-methylphenyl)sulfonylamino]-1-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-benzo[cd]indol-5-yl]prop-2-enoate has a molecular weight of 592.74 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-methyl-3-[(4R,5R)-4-[methyl-(4-methylphenyl)sulfonylamino]-1-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-benzo[cd]indol-5-yl]prop-2-enoate is sourced from PubChem (CID 139095328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).