methyl 2-[3-chloro-7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-10-yl]-2-oxoacetate

C21H19ClFN3O5S — CID 59471439

IUPACmethyl 2-[3-chloro-7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-10-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)c1c2n(c3cc(Cl)ncc13)CC(N(C)S(=O)(=O)c1ccc(F)cc1)CC2
InChIInChI=1S/C21H19ClFN3O5S/c1-25(32(29,30)14-6-3-12(23)4-7-14)13-5-8-16-19(20(27)21(28)31-2)15-10-24-18(22)9-17(15)26(16)11-13/h3-4,6-7,9-10,13H,5,8,11H2,1-2H3
InChIKeyHZYQFZUTXOLNTD-UHFFFAOYSA-N
MW479.92 g/mol
LogP2.82
Rot. Bonds5

About methyl 2-[3-chloro-7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-10-yl]-2-oxoacetate

methyl 2-[3-chloro-7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-10-yl]-2-oxoacetate (PubChem CID 59471439) has the molecular formula C21H19ClFN3O5S and a molecular weight of 479.92 g/mol. Its IUPAC name is methyl 2-[3-chloro-7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-10-yl]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[3-chloro-7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-10-yl]-2-oxoacetate
PubChem CID59471439
Molecular FormulaC21H19ClFN3O5S
Molecular Weight479.92 g/mol
Exact Mass479.07
IUPAC Namemethyl 2-[3-chloro-7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-10-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)c1c2n(c3cc(Cl)ncc13)CC(N(C)S(=O)(=O)c1ccc(F)cc1)CC2
InChIInChI=1S/C21H19ClFN3O5S/c1-25(32(29,30)14-6-3-12(23)4-7-14)13-5-8-16-19(20(27)21(28)31-2)15-10-24-18(22)9-17(15)26(16)11-13/h3-4,6-7,9-10,13H,5,8,11H2,1-2H3
InChIKeyHZYQFZUTXOLNTD-UHFFFAOYSA-N
XLogP2.82
TPSA98.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.92
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-chloro-7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-10-yl]-2-oxoacetate?
The IUPAC name of methyl 2-[3-chloro-7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-10-yl]-2-oxoacetate (CID 59471439) is methyl 2-[3-chloro-7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-10-yl]-2-oxoacetate.
What is the SMILES notation for methyl 2-[3-chloro-7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-10-yl]-2-oxoacetate?
The canonical SMILES for methyl 2-[3-chloro-7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-10-yl]-2-oxoacetate is COC(=O)C(=O)c1c2n(c3cc(Cl)ncc13)CC(N(C)S(=O)(=O)c1ccc(F)cc1)CC2.
What is the InChIKey of methyl 2-[3-chloro-7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-10-yl]-2-oxoacetate?
The InChIKey is HZYQFZUTXOLNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3O5S/c1-25(32(29,30)14-6-3-12(23)4-7-14)13-5-8-16-19(20(27)21(28)31-2)15-10-24-18(22)9-17(15)26(16)11-13/h3-4,6-7,9-10,13H,5,8,11H2,1-2H3.
What are the key properties of methyl 2-[3-chloro-7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-10-yl]-2-oxoacetate?
methyl 2-[3-chloro-7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-10-yl]-2-oxoacetate has a molecular weight of 479.92 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-chloro-7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-10-yl]-2-oxoacetate is sourced from PubChem (CID 59471439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).