methyl 4-[5-(2,3-dihydroindol-1-ylsulfonyl)-2,3-dihydroindol-1-yl]-4-oxobutanoate

C21H22N2O5S — CID 3243580

IUPACmethyl 4-[5-(2,3-dihydroindol-1-ylsulfonyl)-2,3-dihydroindol-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCc2cc(S(=O)(=O)N3CCc4ccccc43)ccc21
InChIInChI=1S/C21H22N2O5S/c1-28-21(25)9-8-20(24)22-12-10-16-14-17(6-7-18(16)22)29(26,27)23-13-11-15-4-2-3-5-19(15)23/h2-7,14H,8-13H2,1H3
InChIKeyFNXWYWGPVPAVKF-UHFFFAOYSA-N
MW414.48 g/mol
LogP2.28
Rot. Bonds5

About methyl 4-[5-(2,3-dihydroindol-1-ylsulfonyl)-2,3-dihydroindol-1-yl]-4-oxobutanoate

methyl 4-[5-(2,3-dihydroindol-1-ylsulfonyl)-2,3-dihydroindol-1-yl]-4-oxobutanoate (PubChem CID 3243580) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is methyl 4-[5-(2,3-dihydroindol-1-ylsulfonyl)-2,3-dihydroindol-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[5-(2,3-dihydroindol-1-ylsulfonyl)-2,3-dihydroindol-1-yl]-4-oxobutanoate
PubChem CID3243580
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC Namemethyl 4-[5-(2,3-dihydroindol-1-ylsulfonyl)-2,3-dihydroindol-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCc2cc(S(=O)(=O)N3CCc4ccccc43)ccc21
InChIInChI=1S/C21H22N2O5S/c1-28-21(25)9-8-20(24)22-12-10-16-14-17(6-7-18(16)22)29(26,27)23-13-11-15-4-2-3-5-19(15)23/h2-7,14H,8-13H2,1H3
InChIKeyFNXWYWGPVPAVKF-UHFFFAOYSA-N
XLogP2.28
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[5-(2,3-dihydroindol-1-ylsulfonyl)-2,3-dihydroindol-1-yl]-4-oxobutanoate with MolForge

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Related Compounds

methyl 4-[5-(tert-butylsulfamoyl)-2,3-dihydroindol-1-yl]-4-oxobutanoate
CID 3453924
methyl 3-(2,3-dihydroindol-1-yl)-3-oxopropanoate
CID 8990559
1,4-bis(2,3-dihydroindol-1-yl)butane-1,4-dione
CID 741114
cyclopropyl-[5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-2,3-dihydroindol-1-yl]methanone
CID 3244754
methyl 2-[6-(2,3-dihydroindol-1-ylsulfonyl)-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 20914076
5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoic acid
CID 832238
[5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone
CID 55334797
methyl 2-[2-oxo-2-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethyl]sulfanylacetate
CID 24527163
N-(2-amino-2-oxoethyl)-5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzamide
CID 9295743
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2,3-dihydroindole
CID 4806110
methyl 5-(5-methyl-2,3-dihydroindol-1-yl)-5-oxopentanoate
CID 75485040
1-(4-methoxy-3-methylphenyl)sulfonyl-2,3-dihydroindole
CID 2226308

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(2,3-dihydroindol-1-ylsulfonyl)-2,3-dihydroindol-1-yl]-4-oxobutanoate?
The IUPAC name of methyl 4-[5-(2,3-dihydroindol-1-ylsulfonyl)-2,3-dihydroindol-1-yl]-4-oxobutanoate (CID 3243580) is methyl 4-[5-(2,3-dihydroindol-1-ylsulfonyl)-2,3-dihydroindol-1-yl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[5-(2,3-dihydroindol-1-ylsulfonyl)-2,3-dihydroindol-1-yl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[5-(2,3-dihydroindol-1-ylsulfonyl)-2,3-dihydroindol-1-yl]-4-oxobutanoate is COC(=O)CCC(=O)N1CCc2cc(S(=O)(=O)N3CCc4ccccc43)ccc21.
What is the InChIKey of methyl 4-[5-(2,3-dihydroindol-1-ylsulfonyl)-2,3-dihydroindol-1-yl]-4-oxobutanoate?
The InChIKey is FNXWYWGPVPAVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5S/c1-28-21(25)9-8-20(24)22-12-10-16-14-17(6-7-18(16)22)29(26,27)23-13-11-15-4-2-3-5-19(15)23/h2-7,14H,8-13H2,1H3.
What are the key properties of methyl 4-[5-(2,3-dihydroindol-1-ylsulfonyl)-2,3-dihydroindol-1-yl]-4-oxobutanoate?
methyl 4-[5-(2,3-dihydroindol-1-ylsulfonyl)-2,3-dihydroindol-1-yl]-4-oxobutanoate has a molecular weight of 414.48 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(2,3-dihydroindol-1-ylsulfonyl)-2,3-dihydroindol-1-yl]-4-oxobutanoate is sourced from PubChem (CID 3243580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).