[2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate

C21H23N3O8S — CID 55385615

IUPAC[2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
SMILESCOc1ccc(C(=O)NNC(=O)COC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)cc1OC
InChIInChI=1S/C21H23N3O8S/c1-30-17-7-5-14(11-18(17)31-2)20(26)23-22-19(25)12-32-21(27)15-4-6-16-13(10-15)8-9-24(16)33(3,28)29/h4-7,10-11H,8-9,12H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyDJAVQISNXIZBAD-UHFFFAOYSA-N
MW477.50 g/mol
LogP0.64
Rot. Bonds7

About [2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate

[2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate (PubChem CID 55385615) has the molecular formula C21H23N3O8S and a molecular weight of 477.50 g/mol. Its IUPAC name is [2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate.

Molecular Properties

Compound Name[2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
PubChem CID55385615
Molecular FormulaC21H23N3O8S
Molecular Weight477.50 g/mol
Exact Mass477.12
IUPAC Name[2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
SMILESCOc1ccc(C(=O)NNC(=O)COC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)cc1OC
InChIInChI=1S/C21H23N3O8S/c1-30-17-7-5-14(11-18(17)31-2)20(26)23-22-19(25)12-32-21(27)15-4-6-16-13(10-15)8-9-24(16)33(3,28)29/h4-7,10-11H,8-9,12H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyDJAVQISNXIZBAD-UHFFFAOYSA-N
XLogP0.64
TPSA140.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.50
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 27564653
[2-(cyclopentylamino)-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8783498
[2-(cyclopropylamino)-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8783492
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8783602
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8783544
[2-(4-acetylanilino)-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8783508
[2-(4-ethylanilino)-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8783468
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 46822291
N-[1-(3,4-dimethoxyphenyl)ethyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 55595616
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8783554
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8783563
[2-(2-methoxyethylamino)-2-oxoethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate
CID 9061437

Frequently Asked Questions

What is the IUPAC name of [2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
The IUPAC name of [2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate (CID 55385615) is [2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate.
What is the SMILES notation for [2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
The canonical SMILES for [2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate is COc1ccc(C(=O)NNC(=O)COC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)cc1OC.
What is the InChIKey of [2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
The InChIKey is DJAVQISNXIZBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O8S/c1-30-17-7-5-14(11-18(17)31-2)20(26)23-22-19(25)12-32-21(27)15-4-6-16-13(10-15)8-9-24(16)33(3,28)29/h4-7,10-11H,8-9,12H2,1-3H3,(H,22,25)(H,23,26).
What are the key properties of [2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
[2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate has a molecular weight of 477.50 g/mol, XLogP of 0.64, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate is sourced from PubChem (CID 55385615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).