methyl 2-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]-1,3-thiazole-5-carboxylate

C18H16N4O4S — CID 15952436

IUPACmethyl 2-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(NC(=O)c2ccc3[nH]c4c(c3c2)C(C)CNC4=O)s1
InChIInChI=1S/C18H16N4O4S/c1-8-6-19-16(24)14-13(8)10-5-9(3-4-11(10)21-14)15(23)22-18-20-7-12(27-18)17(25)26-2/h3-5,7-8,21H,6H2,1-2H3,(H,19,24)(H,20,22,23)
InChIKeyMFUFGIWZXLEILE-UHFFFAOYSA-N
MW384.42 g/mol
LogP2.51
Rot. Bonds3

About methyl 2-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]-1,3-thiazole-5-carboxylate

methyl 2-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]-1,3-thiazole-5-carboxylate (PubChem CID 15952436) has the molecular formula C18H16N4O4S and a molecular weight of 384.42 g/mol. Its IUPAC name is methyl 2-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]-1,3-thiazole-5-carboxylate
PubChem CID15952436
Molecular FormulaC18H16N4O4S
Molecular Weight384.42 g/mol
Exact Mass384.09
IUPAC Namemethyl 2-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(NC(=O)c2ccc3[nH]c4c(c3c2)C(C)CNC4=O)s1
InChIInChI=1S/C18H16N4O4S/c1-8-6-19-16(24)14-13(8)10-5-9(3-4-11(10)21-14)15(23)22-18-20-7-12(27-18)17(25)26-2/h3-5,7-8,21H,6H2,1-2H3,(H,19,24)(H,20,22,23)
InChIKeyMFUFGIWZXLEILE-UHFFFAOYSA-N
XLogP2.51
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]-1,3-thiazole-5-carboxylate (CID 15952436) is methyl 2-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(NC(=O)c2ccc3[nH]c4c(c3c2)C(C)CNC4=O)s1.
What is the InChIKey of methyl 2-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]-1,3-thiazole-5-carboxylate?
The InChIKey is MFUFGIWZXLEILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O4S/c1-8-6-19-16(24)14-13(8)10-5-9(3-4-11(10)21-14)15(23)22-18-20-7-12(27-18)17(25)26-2/h3-5,7-8,21H,6H2,1-2H3,(H,19,24)(H,20,22,23).
What are the key properties of methyl 2-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]-1,3-thiazole-5-carboxylate?
methyl 2-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]-1,3-thiazole-5-carboxylate has a molecular weight of 384.42 g/mol, XLogP of 2.51, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 15952436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).