methyl 1-[2-(2-propan-2-yl-1,3-thiazol-4-yl)acetyl]-2,3-dihydroindole-5-carboxylate

C18H20N2O3S — CID 55686184

IUPACmethyl 1-[2-(2-propan-2-yl-1,3-thiazol-4-yl)acetyl]-2,3-dihydroindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCN2C(=O)Cc1csc(C(C)C)n1
InChIInChI=1S/C18H20N2O3S/c1-11(2)17-19-14(10-24-17)9-16(21)20-7-6-12-8-13(18(22)23-3)4-5-15(12)20/h4-5,8,10-11H,6-7,9H2,1-3H3
InChIKeyXLRGUOBTFBSNDR-UHFFFAOYSA-N
MW344.44 g/mol
LogP3.18
Rot. Bonds4

About methyl 1-[2-(2-propan-2-yl-1,3-thiazol-4-yl)acetyl]-2,3-dihydroindole-5-carboxylate

methyl 1-[2-(2-propan-2-yl-1,3-thiazol-4-yl)acetyl]-2,3-dihydroindole-5-carboxylate (PubChem CID 55686184) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is methyl 1-[2-(2-propan-2-yl-1,3-thiazol-4-yl)acetyl]-2,3-dihydroindole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(2-propan-2-yl-1,3-thiazol-4-yl)acetyl]-2,3-dihydroindole-5-carboxylate
PubChem CID55686184
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Namemethyl 1-[2-(2-propan-2-yl-1,3-thiazol-4-yl)acetyl]-2,3-dihydroindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCN2C(=O)Cc1csc(C(C)C)n1
InChIInChI=1S/C18H20N2O3S/c1-11(2)17-19-14(10-24-17)9-16(21)20-7-6-12-8-13(18(22)23-3)4-5-15(12)20/h4-5,8,10-11H,6-7,9H2,1-3H3
InChIKeyXLRGUOBTFBSNDR-UHFFFAOYSA-N
XLogP3.18
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(2-propan-2-yl-1,3-thiazol-4-yl)acetyl]-2,3-dihydroindole-5-carboxylate?
The IUPAC name of methyl 1-[2-(2-propan-2-yl-1,3-thiazol-4-yl)acetyl]-2,3-dihydroindole-5-carboxylate (CID 55686184) is methyl 1-[2-(2-propan-2-yl-1,3-thiazol-4-yl)acetyl]-2,3-dihydroindole-5-carboxylate.
What is the SMILES notation for methyl 1-[2-(2-propan-2-yl-1,3-thiazol-4-yl)acetyl]-2,3-dihydroindole-5-carboxylate?
The canonical SMILES for methyl 1-[2-(2-propan-2-yl-1,3-thiazol-4-yl)acetyl]-2,3-dihydroindole-5-carboxylate is COC(=O)c1ccc2c(c1)CCN2C(=O)Cc1csc(C(C)C)n1.
What is the InChIKey of methyl 1-[2-(2-propan-2-yl-1,3-thiazol-4-yl)acetyl]-2,3-dihydroindole-5-carboxylate?
The InChIKey is XLRGUOBTFBSNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-11(2)17-19-14(10-24-17)9-16(21)20-7-6-12-8-13(18(22)23-3)4-5-15(12)20/h4-5,8,10-11H,6-7,9H2,1-3H3.
What are the key properties of methyl 1-[2-(2-propan-2-yl-1,3-thiazol-4-yl)acetyl]-2,3-dihydroindole-5-carboxylate?
methyl 1-[2-(2-propan-2-yl-1,3-thiazol-4-yl)acetyl]-2,3-dihydroindole-5-carboxylate has a molecular weight of 344.44 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(2-propan-2-yl-1,3-thiazol-4-yl)acetyl]-2,3-dihydroindole-5-carboxylate is sourced from PubChem (CID 55686184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).