[1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate

C27H26N2O5S — CID 42970548

IUPAC[1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate
SMILESCc1cccc(NC(=O)C(C)OC(=O)/C=C/c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)c1
InChIInChI=1S/C27H26N2O5S/c1-19-6-5-8-23(18-19)28-27(31)20(2)34-26(30)15-12-21-10-13-24(14-11-21)35(32,33)29-17-16-22-7-3-4-9-25(22)29/h3-15,18,20H,16-17H2,1-2H3,(H,28,31)/b15-12+
InChIKeyCGMHVAODBQAZQX-NTCAYCPXSA-N
MW490.58 g/mol
LogP4.33
Rot. Bonds7

About [1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate

[1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate (PubChem CID 42970548) has the molecular formula C27H26N2O5S and a molecular weight of 490.58 g/mol. Its IUPAC name is [1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate
PubChem CID42970548
Molecular FormulaC27H26N2O5S
Molecular Weight490.58 g/mol
Exact Mass490.16
IUPAC Name[1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate
SMILESCc1cccc(NC(=O)C(C)OC(=O)/C=C/c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)c1
InChIInChI=1S/C27H26N2O5S/c1-19-6-5-8-23(18-19)28-27(31)20(2)34-26(30)15-12-21-10-13-24(14-11-21)35(32,33)29-17-16-22-7-3-4-9-25(22)29/h3-15,18,20H,16-17H2,1-2H3,(H,28,31)/b15-12+
InChIKeyCGMHVAODBQAZQX-NTCAYCPXSA-N
XLogP4.33
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2,3-dihydroindol-1-ylsulfonyl)-N-(3-methylphenyl)benzamide
CID 109061663
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate
CID 16572266
[1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoate
CID 42977453
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CID 137433207
(2S)-N-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-2-(2-methylphenoxy)propanamide
CID 42505329
(E)-N-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 1291625
[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate
CID 16598013
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate
CID 2612003
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate
CID 2611960
(5-methyl-1,2-oxazol-3-yl)methyl (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate
CID 28569989
N-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]acetamide
CID 720099
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Frequently Asked Questions

What is the IUPAC name of [1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate?
The IUPAC name of [1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate (CID 42970548) is [1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate.
What is the SMILES notation for [1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate?
The canonical SMILES for [1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate is Cc1cccc(NC(=O)C(C)OC(=O)/C=C/c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)c1.
What is the InChIKey of [1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate?
The InChIKey is CGMHVAODBQAZQX-NTCAYCPXSA-N. The full InChI is InChI=1S/C27H26N2O5S/c1-19-6-5-8-23(18-19)28-27(31)20(2)34-26(30)15-12-21-10-13-24(14-11-21)35(32,33)29-17-16-22-7-3-4-9-25(22)29/h3-15,18,20H,16-17H2,1-2H3,(H,28,31)/b15-12+.
What are the key properties of [1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate?
[1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate has a molecular weight of 490.58 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate is sourced from PubChem (CID 42970548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).