[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate

C24H24N4O5S — CID 43050957

IUPAC[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
SMILESCC1Cc2cc(C(=O)OCC(=O)C(C#N)=C3N(C)c4ccccc4N3C)ccc2N1S(C)(=O)=O
InChIInChI=1S/C24H24N4O5S/c1-15-11-17-12-16(9-10-19(17)28(15)34(4,31)32)24(30)33-14-22(29)18(13-25)23-26(2)20-7-5-6-8-21(20)27(23)3/h5-10,12,15H,11,14H2,1-4H3
InChIKeyURCUSRQBUULYJZ-UHFFFAOYSA-N
MW480.55 g/mol
LogP2.44
Rot. Bonds5

About [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate

[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate (PubChem CID 43050957) has the molecular formula C24H24N4O5S and a molecular weight of 480.55 g/mol. Its IUPAC name is [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate.

Molecular Properties

Compound Name[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
PubChem CID43050957
Molecular FormulaC24H24N4O5S
Molecular Weight480.55 g/mol
Exact Mass480.15
IUPAC Name[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
SMILESCC1Cc2cc(C(=O)OCC(=O)C(C#N)=C3N(C)c4ccccc4N3C)ccc2N1S(C)(=O)=O
InChIInChI=1S/C24H24N4O5S/c1-15-11-17-12-16(9-10-19(17)28(15)34(4,31)32)24(30)33-14-22(29)18(13-25)23-26(2)20-7-5-6-8-21(20)27(23)3/h5-10,12,15H,11,14H2,1-4H3
InChIKeyURCUSRQBUULYJZ-UHFFFAOYSA-N
XLogP2.44
TPSA111.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-oxopropyl (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 9063978
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 33404004
[2-(dimethylamino)-2-oxoethyl] (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 9064244
[2-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate
CID 8567125
(2-oxo-2-thiophen-2-ylethyl) (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 9064099
[2-[benzyl(methyl)amino]-2-oxoethyl] (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 9064015
[2-(tert-butylamino)-2-oxoethyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 47008863
(2-methylphenyl)methyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 55472400
[2-(3-fluorophenyl)-2-oxoethyl] (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8677189
(2-chlorophenyl)methyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 55382011
(4-chlorophenyl)methyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 55382144
[2-(2-methoxyanilino)-2-oxoethyl] (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 9064083

Frequently Asked Questions

What is the IUPAC name of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
The IUPAC name of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate (CID 43050957) is [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate.
What is the SMILES notation for [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
The canonical SMILES for [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate is CC1Cc2cc(C(=O)OCC(=O)C(C#N)=C3N(C)c4ccccc4N3C)ccc2N1S(C)(=O)=O.
What is the InChIKey of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
The InChIKey is URCUSRQBUULYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O5S/c1-15-11-17-12-16(9-10-19(17)28(15)34(4,31)32)24(30)33-14-22(29)18(13-25)23-26(2)20-7-5-6-8-21(20)27(23)3/h5-10,12,15H,11,14H2,1-4H3.
What are the key properties of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate has a molecular weight of 480.55 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate is sourced from PubChem (CID 43050957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).