[2-(3-chloro-2-methylanilino)-2-oxoethyl] 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate

C25H23ClN2O6S — CID 3942504

IUPAC[2-(3-chloro-2-methylanilino)-2-oxoethyl] 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate
SMILESCOc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)OCC(=O)Nc1cccc(Cl)c1C
InChIInChI=1S/C25H23ClN2O6S/c1-16-20(26)7-5-8-21(16)27-24(29)15-34-25(30)19-14-18(10-11-23(19)33-2)35(31,32)28-13-12-17-6-3-4-9-22(17)28/h3-11,14H,12-13,15H2,1-2H3,(H,27,29)
InChIKeyIZGASLOEWXGTFD-UHFFFAOYSA-N
MW514.99 g/mol
LogP4.20
Rot. Bonds7

About [2-(3-chloro-2-methylanilino)-2-oxoethyl] 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate

[2-(3-chloro-2-methylanilino)-2-oxoethyl] 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate (PubChem CID 3942504) has the molecular formula C25H23ClN2O6S and a molecular weight of 514.99 g/mol. Its IUPAC name is [2-(3-chloro-2-methylanilino)-2-oxoethyl] 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate.

Molecular Properties

Compound Name[2-(3-chloro-2-methylanilino)-2-oxoethyl] 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate
PubChem CID3942504
Molecular FormulaC25H23ClN2O6S
Molecular Weight514.99 g/mol
Exact Mass514.10
IUPAC Name[2-(3-chloro-2-methylanilino)-2-oxoethyl] 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate
SMILESCOc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)OCC(=O)Nc1cccc(Cl)c1C
InChIInChI=1S/C25H23ClN2O6S/c1-16-20(26)7-5-8-21(16)27-24(29)15-34-25(30)19-14-18(10-11-23(19)33-2)35(31,32)28-13-12-17-6-3-4-9-22(17)28/h3-11,14H,12-13,15H2,1-2H3,(H,27,29)
InChIKeyIZGASLOEWXGTFD-UHFFFAOYSA-N
XLogP4.20
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.99
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(3-chloro-2-methylanilino)-2-oxoethyl] 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(5-chloro-2-methylanilino)-2-oxoethyl] 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate
CID 2403689
[2-(4-iodoanilino)-2-oxoethyl] 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate
CID 5106302
[2-(ethylcarbamoylamino)-2-oxoethyl] 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate
CID 2632427
ethyl 2-[[2-[5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoyl]oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 3656964
methyl 2-[[2-[2-chloro-4-(2,3-dihydroindol-1-ylsulfonyl)phenoxy]acetyl]amino]benzoate
CID 126396064
(5-methyl-1,2-oxazol-3-yl)methyl 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate
CID 28583082
5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoic acid
CID 832238
[2-(2,3-dimethylanilino)-2-oxoethyl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 4855677
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate
CID 16535116
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 2485739
[2-(2-methoxyanilino)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2599302
[2-(2-ethoxyanilino)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 29141875

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate?
The IUPAC name of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate (CID 3942504) is [2-(3-chloro-2-methylanilino)-2-oxoethyl] 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate.
What is the SMILES notation for [2-(3-chloro-2-methylanilino)-2-oxoethyl] 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate?
The canonical SMILES for [2-(3-chloro-2-methylanilino)-2-oxoethyl] 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate is COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)OCC(=O)Nc1cccc(Cl)c1C.
What is the InChIKey of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate?
The InChIKey is IZGASLOEWXGTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O6S/c1-16-20(26)7-5-8-21(16)27-24(29)15-34-25(30)19-14-18(10-11-23(19)33-2)35(31,32)28-13-12-17-6-3-4-9-22(17)28/h3-11,14H,12-13,15H2,1-2H3,(H,27,29).
What are the key properties of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate?
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate has a molecular weight of 514.99 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-2-methylanilino)-2-oxoethyl] 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate is sourced from PubChem (CID 3942504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).