[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (E)-3-[4-[(4-sulfamoylphenyl)sulfamoyl]phenyl]prop-2-enoate

C26H25N3O7S2 — CID 2385382

IUPAC[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (E)-3-[4-[(4-sulfamoylphenyl)sulfamoyl]phenyl]prop-2-enoate
SMILESC[C@H]1Cc2ccccc2N1C(=O)COC(=O)/C=C/c1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C26H25N3O7S2/c1-18-16-20-4-2-3-5-24(20)29(18)25(30)17-36-26(31)15-8-19-6-11-23(12-7-19)38(34,35)28-21-9-13-22(14-10-21)37(27,32)33/h2-15,18,28H,16-17H2,1H3,(H2,27,32,33)/b15-8+/t18-/m0/s1
InChIKeyNYLCWEVWTNOQJC-KWJIGKFDSA-N
MW555.63 g/mol
LogP2.67
Rot. Bonds8

About [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (E)-3-[4-[(4-sulfamoylphenyl)sulfamoyl]phenyl]prop-2-enoate

[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (E)-3-[4-[(4-sulfamoylphenyl)sulfamoyl]phenyl]prop-2-enoate (PubChem CID 2385382) has the molecular formula C26H25N3O7S2 and a molecular weight of 555.63 g/mol. Its IUPAC name is [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (E)-3-[4-[(4-sulfamoylphenyl)sulfamoyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (E)-3-[4-[(4-sulfamoylphenyl)sulfamoyl]phenyl]prop-2-enoate
PubChem CID2385382
Molecular FormulaC26H25N3O7S2
Molecular Weight555.63 g/mol
Exact Mass555.11
IUPAC Name[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (E)-3-[4-[(4-sulfamoylphenyl)sulfamoyl]phenyl]prop-2-enoate
SMILESC[C@H]1Cc2ccccc2N1C(=O)COC(=O)/C=C/c1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C26H25N3O7S2/c1-18-16-20-4-2-3-5-24(20)29(18)25(30)17-36-26(31)15-8-19-6-11-23(12-7-19)38(34,35)28-21-9-13-22(14-10-21)37(27,32)33/h2-15,18,28H,16-17H2,1H3,(H2,27,32,33)/b15-8+/t18-/m0/s1
InChIKeyNYLCWEVWTNOQJC-KWJIGKFDSA-N
XLogP2.67
TPSA152.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.63
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7868061
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 6213371
[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 8567321
4-[3-(2-methyl-2,3-dihydroindol-1-yl)-3-oxopropyl]-N-(4-methylphenyl)benzenesulfonamide
CID 133239338
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate
CID 8760930
(2S)-2-methyl-N-(4-sulfamoylphenyl)-2,3-dihydroindole-1-carbothioamide
CID 972032
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 7874094
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonylamino]acetate
CID 7954274
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] acetate
CID 9390506
N-[4-[[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfamoyl]phenyl]acetamide
CID 113001166
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 4650270
N-[4-[(E)-3-(2-methyl-2,3-dihydroindol-1-yl)-3-oxoprop-1-enyl]phenyl]acetamide
CID 46533623

Frequently Asked Questions

What is the IUPAC name of [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (E)-3-[4-[(4-sulfamoylphenyl)sulfamoyl]phenyl]prop-2-enoate?
The IUPAC name of [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (E)-3-[4-[(4-sulfamoylphenyl)sulfamoyl]phenyl]prop-2-enoate (CID 2385382) is [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (E)-3-[4-[(4-sulfamoylphenyl)sulfamoyl]phenyl]prop-2-enoate.
What is the SMILES notation for [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (E)-3-[4-[(4-sulfamoylphenyl)sulfamoyl]phenyl]prop-2-enoate?
The canonical SMILES for [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (E)-3-[4-[(4-sulfamoylphenyl)sulfamoyl]phenyl]prop-2-enoate is C[C@H]1Cc2ccccc2N1C(=O)COC(=O)/C=C/c1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (E)-3-[4-[(4-sulfamoylphenyl)sulfamoyl]phenyl]prop-2-enoate?
The InChIKey is NYLCWEVWTNOQJC-KWJIGKFDSA-N. The full InChI is InChI=1S/C26H25N3O7S2/c1-18-16-20-4-2-3-5-24(20)29(18)25(30)17-36-26(31)15-8-19-6-11-23(12-7-19)38(34,35)28-21-9-13-22(14-10-21)37(27,32)33/h2-15,18,28H,16-17H2,1H3,(H2,27,32,33)/b15-8+/t18-/m0/s1.
What are the key properties of [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (E)-3-[4-[(4-sulfamoylphenyl)sulfamoyl]phenyl]prop-2-enoate?
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (E)-3-[4-[(4-sulfamoylphenyl)sulfamoyl]phenyl]prop-2-enoate has a molecular weight of 555.63 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (E)-3-[4-[(4-sulfamoylphenyl)sulfamoyl]phenyl]prop-2-enoate is sourced from PubChem (CID 2385382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).