methyl 2-[[1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C23H27N3O5S — CID 55645459

IUPACmethyl 2-[[1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=O)C2CC3CCCCC3N2C(=O)c2ccccc2OC)nc1C
InChIInChI=1S/C23H27N3O5S/c1-13-19(22(29)31-3)32-23(24-13)25-20(27)17-12-14-8-4-6-10-16(14)26(17)21(28)15-9-5-7-11-18(15)30-2/h5,7,9,11,14,16-17H,4,6,8,10,12H2,1-3H3,(H,24,25,27)
InChIKeyZJWXMWZFHWKOPI-UHFFFAOYSA-N
MW457.55 g/mol
LogP3.66
Rot. Bonds5

About methyl 2-[[1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

methyl 2-[[1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 55645459) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is methyl 2-[[1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID55645459
Molecular FormulaC23H27N3O5S
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC Namemethyl 2-[[1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=O)C2CC3CCCCC3N2C(=O)c2ccccc2OC)nc1C
InChIInChI=1S/C23H27N3O5S/c1-13-19(22(29)31-3)32-23(24-13)25-20(27)17-12-14-8-4-6-10-16(14)26(17)21(28)15-9-5-7-11-18(15)30-2/h5,7,9,11,14,16-17H,4,6,8,10,12H2,1-3H3,(H,24,25,27)
InChIKeyZJWXMWZFHWKOPI-UHFFFAOYSA-N
XLogP3.66
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[[1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 55645459) is methyl 2-[[1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[[1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NC(=O)C2CC3CCCCC3N2C(=O)c2ccccc2OC)nc1C.
What is the InChIKey of methyl 2-[[1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is ZJWXMWZFHWKOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-13-19(22(29)31-3)32-23(24-13)25-20(27)17-12-14-8-4-6-10-16(14)26(17)21(28)15-9-5-7-11-18(15)30-2/h5,7,9,11,14,16-17H,4,6,8,10,12H2,1-3H3,(H,24,25,27).
What are the key properties of methyl 2-[[1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
methyl 2-[[1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 457.55 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 55645459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).