(5-methyl-1,2-oxazol-3-yl)methyl 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate

C21H20N2O6S — CID 28583082

IUPAC(5-methyl-1,2-oxazol-3-yl)methyl 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate
SMILESCOc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)OCc1cc(C)on1
InChIInChI=1S/C21H20N2O6S/c1-14-11-16(22-29-14)13-28-21(24)18-12-17(7-8-20(18)27-2)30(25,26)23-10-9-15-5-3-4-6-19(15)23/h3-8,11-12H,9-10,13H2,1-2H3
InChIKeyQKVPRAKDWBIWQD-UHFFFAOYSA-N
MW428.47 g/mol
LogP3.10
Rot. Bonds6

About (5-methyl-1,2-oxazol-3-yl)methyl 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate

(5-methyl-1,2-oxazol-3-yl)methyl 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate (PubChem CID 28583082) has the molecular formula C21H20N2O6S and a molecular weight of 428.47 g/mol. Its IUPAC name is (5-methyl-1,2-oxazol-3-yl)methyl 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate.

Molecular Properties

Compound Name(5-methyl-1,2-oxazol-3-yl)methyl 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate
PubChem CID28583082
Molecular FormulaC21H20N2O6S
Molecular Weight428.47 g/mol
Exact Mass428.10
IUPAC Name(5-methyl-1,2-oxazol-3-yl)methyl 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate
SMILESCOc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)OCc1cc(C)on1
InChIInChI=1S/C21H20N2O6S/c1-14-11-16(22-29-14)13-28-21(24)18-12-17(7-8-20(18)27-2)30(25,26)23-10-9-15-5-3-4-6-19(15)23/h3-8,11-12H,9-10,13H2,1-2H3
InChIKeyQKVPRAKDWBIWQD-UHFFFAOYSA-N
XLogP3.10
TPSA98.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(5-methyl-1,2-oxazol-3-yl)methyl (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate
CID 28569989
(5-methyl-1,2-oxazol-3-yl)methyl 2-methoxy-5-morpholin-4-ylsulfonylbenzoate
CID 7644571
5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoic acid
CID 832238
[2-(ethylcarbamoylamino)-2-oxoethyl] 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate
CID 2632427
(5-methyl-1,2-oxazol-3-yl)methyl 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 28575579
(4-oxo-4-phenylbutyl) 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate
CID 42965543
(4-acetylphenyl) 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate
CID 2710037
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate
CID 3942504
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate
CID 16535116
5-(2,3-dihydroindol-1-ylsulfonyl)-N,N-diethyl-2-methoxybenzamide
CID 33237289
N-(2-amino-2-oxoethyl)-5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzamide
CID 9295743
[2-(4-iodoanilino)-2-oxoethyl] 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate
CID 5106302

Frequently Asked Questions

What is the IUPAC name of (5-methyl-1,2-oxazol-3-yl)methyl 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate?
The IUPAC name of (5-methyl-1,2-oxazol-3-yl)methyl 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate (CID 28583082) is (5-methyl-1,2-oxazol-3-yl)methyl 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate.
What is the SMILES notation for (5-methyl-1,2-oxazol-3-yl)methyl 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate?
The canonical SMILES for (5-methyl-1,2-oxazol-3-yl)methyl 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate is COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)OCc1cc(C)on1.
What is the InChIKey of (5-methyl-1,2-oxazol-3-yl)methyl 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate?
The InChIKey is QKVPRAKDWBIWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6S/c1-14-11-16(22-29-14)13-28-21(24)18-12-17(7-8-20(18)27-2)30(25,26)23-10-9-15-5-3-4-6-19(15)23/h3-8,11-12H,9-10,13H2,1-2H3.
What are the key properties of (5-methyl-1,2-oxazol-3-yl)methyl 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate?
(5-methyl-1,2-oxazol-3-yl)methyl 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate has a molecular weight of 428.47 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-1,2-oxazol-3-yl)methyl 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate is sourced from PubChem (CID 28583082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).