1-methyl-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-3-(1-phenylprop-2-enyl)indol-2-one

C33H28N2O3S — CID 101448617

IUPAC1-methyl-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-3-(1-phenylprop-2-enyl)indol-2-one
SMILESC=CC(c1ccccc1)C1(c2cn(S(=O)(=O)c3ccc(C)cc3)c3ccccc23)C(=O)N(C)c2ccccc21
InChIInChI=1S/C33H28N2O3S/c1-4-27(24-12-6-5-7-13-24)33(28-15-9-11-17-31(28)34(3)32(33)36)29-22-35(30-16-10-8-14-26(29)30)39(37,38)25-20-18-23(2)19-21-25/h4-22,27H,1H2,2-3H3
InChIKeyCQMDMERNDUMRAJ-UHFFFAOYSA-N
MW532.67 g/mol
LogP6.42
Rot. Bonds6

About 1-methyl-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-3-(1-phenylprop-2-enyl)indol-2-one

1-methyl-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-3-(1-phenylprop-2-enyl)indol-2-one (PubChem CID 101448617) has the molecular formula C33H28N2O3S and a molecular weight of 532.67 g/mol. Its IUPAC name is 1-methyl-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-3-(1-phenylprop-2-enyl)indol-2-one.

Molecular Properties

Compound Name1-methyl-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-3-(1-phenylprop-2-enyl)indol-2-one
PubChem CID101448617
Molecular FormulaC33H28N2O3S
Molecular Weight532.67 g/mol
Exact Mass532.18
IUPAC Name1-methyl-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-3-(1-phenylprop-2-enyl)indol-2-one
SMILESC=CC(c1ccccc1)C1(c2cn(S(=O)(=O)c3ccc(C)cc3)c3ccccc23)C(=O)N(C)c2ccccc21
InChIInChI=1S/C33H28N2O3S/c1-4-27(24-12-6-5-7-13-24)33(28-15-9-11-17-31(28)34(3)32(33)36)29-22-35(30-16-10-8-14-26(29)30)39(37,38)25-20-18-23(2)19-21-25/h4-22,27H,1H2,2-3H3
InChIKeyCQMDMERNDUMRAJ-UHFFFAOYSA-N
XLogP6.42
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.67
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2Z)-2-[2-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-phenylethylidene]pent-4-enoate
CID 56602426
2-[1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoic acid
CID 57310386
2-amino-4-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-(2-methylprop-2-enyl)-1H-imidazol-5-one
CID 42639693
4-methyl-N-[(E,1R)-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-1-phenylprop-2-enyl]benzenesulfonamide
CID 138969292
1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)indole
CID 101221610
N,N-diethyl-1-(4-methylphenyl)sulfonylindol-3-amine
CID 177498842
(R)-2-methyl-N-[(1S)-1-[1-(4-methylphenyl)sulfonylindol-3-yl]but-3-enyl]propane-2-sulfinamide
CID 54589785
3-[(1E,3E)-3-methylpenta-1,3-dienyl]-1-(4-methylphenyl)sulfonylindole
CID 102180391
methyl 2-amino-2-[1-(4-methylphenyl)sulfonylindol-3-yl]acetate
CID 134818170
(2S)-2-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-oxo-4-phenylbutanenitrile
CID 162417672
(8bR)-3-(4-methylphenyl)sulfonyl-8b-[(1S)-1-phenylprop-2-enyl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole
CID 138973173
3-[bis(4-methoxyphenyl)methyl]-1-(4-methylphenyl)sulfonylindole
CID 132561494

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-3-(1-phenylprop-2-enyl)indol-2-one?
The IUPAC name of 1-methyl-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-3-(1-phenylprop-2-enyl)indol-2-one (CID 101448617) is 1-methyl-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-3-(1-phenylprop-2-enyl)indol-2-one.
What is the SMILES notation for 1-methyl-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-3-(1-phenylprop-2-enyl)indol-2-one?
The canonical SMILES for 1-methyl-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-3-(1-phenylprop-2-enyl)indol-2-one is C=CC(c1ccccc1)C1(c2cn(S(=O)(=O)c3ccc(C)cc3)c3ccccc23)C(=O)N(C)c2ccccc21.
What is the InChIKey of 1-methyl-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-3-(1-phenylprop-2-enyl)indol-2-one?
The InChIKey is CQMDMERNDUMRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N2O3S/c1-4-27(24-12-6-5-7-13-24)33(28-15-9-11-17-31(28)34(3)32(33)36)29-22-35(30-16-10-8-14-26(29)30)39(37,38)25-20-18-23(2)19-21-25/h4-22,27H,1H2,2-3H3.
What are the key properties of 1-methyl-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-3-(1-phenylprop-2-enyl)indol-2-one?
1-methyl-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-3-(1-phenylprop-2-enyl)indol-2-one has a molecular weight of 532.67 g/mol, XLogP of 6.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-3-(1-phenylprop-2-enyl)indol-2-one is sourced from PubChem (CID 101448617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).