methyl 2-[8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetate

C21H22FN3O4S — CID 59471440

IUPACmethyl 2-[8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetate
SMILESCOC(=O)Cc1c2n(c3ncccc13)CC(N(C)S(=O)(=O)c1ccc(F)cc1)CC2
InChIInChI=1S/C21H22FN3O4S/c1-24(30(27,28)16-8-5-14(22)6-9-16)15-7-10-19-18(12-20(26)29-2)17-4-3-11-23-21(17)25(19)13-15/h3-6,8-9,11,15H,7,10,12-13H2,1-2H3
InChIKeyZAOYMMNVXGAOMI-UHFFFAOYSA-N
MW431.49 g/mol
LogP2.53
Rot. Bonds5

About methyl 2-[8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetate

methyl 2-[8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetate (PubChem CID 59471440) has the molecular formula C21H22FN3O4S and a molecular weight of 431.49 g/mol. Its IUPAC name is methyl 2-[8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetate
PubChem CID59471440
Molecular FormulaC21H22FN3O4S
Molecular Weight431.49 g/mol
Exact Mass431.13
IUPAC Namemethyl 2-[8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetate
SMILESCOC(=O)Cc1c2n(c3ncccc13)CC(N(C)S(=O)(=O)c1ccc(F)cc1)CC2
InChIInChI=1S/C21H22FN3O4S/c1-24(30(27,28)16-8-5-14(22)6-9-16)15-7-10-19-18(12-20(26)29-2)17-4-3-11-23-21(17)25(19)13-15/h3-6,8-9,11,15H,7,10,12-13H2,1-2H3
InChIKeyZAOYMMNVXGAOMI-UHFFFAOYSA-N
XLogP2.53
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetate?
The IUPAC name of methyl 2-[8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetate (CID 59471440) is methyl 2-[8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetate.
What is the SMILES notation for methyl 2-[8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetate?
The canonical SMILES for methyl 2-[8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetate is COC(=O)Cc1c2n(c3ncccc13)CC(N(C)S(=O)(=O)c1ccc(F)cc1)CC2.
What is the InChIKey of methyl 2-[8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetate?
The InChIKey is ZAOYMMNVXGAOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O4S/c1-24(30(27,28)16-8-5-14(22)6-9-16)15-7-10-19-18(12-20(26)29-2)17-4-3-11-23-21(17)25(19)13-15/h3-6,8-9,11,15H,7,10,12-13H2,1-2H3.
What are the key properties of methyl 2-[8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetate?
methyl 2-[8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetate has a molecular weight of 431.49 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetate is sourced from PubChem (CID 59471440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).