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

C22H24FN3O4S — CID 58259569

IUPACethyl 2-[7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[2,3-b]indolizin-10-yl]acetate
SMILESCCOC(=O)Cc1c2n(c3cccnc13)CC(N(C)S(=O)(=O)c1ccc(F)cc1)CC2
InChIInChI=1S/C22H24FN3O4S/c1-3-30-21(27)13-18-19-11-8-16(14-26(19)20-5-4-12-24-22(18)20)25(2)31(28,29)17-9-6-15(23)7-10-17/h4-7,9-10,12,16H,3,8,11,13-14H2,1-2H3
InChIKeyPVJXZUZDLPJCMZ-UHFFFAOYSA-N
MW445.52 g/mol
LogP2.92
Rot. Bonds6

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

ethyl 2-[7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[2,3-b]indolizin-10-yl]acetate (PubChem CID 58259569) has the molecular formula C22H24FN3O4S and a molecular weight of 445.52 g/mol. Its IUPAC name is ethyl 2-[7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[2,3-b]indolizin-10-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[2,3-b]indolizin-10-yl]acetate
PubChem CID58259569
Molecular FormulaC22H24FN3O4S
Molecular Weight445.52 g/mol
Exact Mass445.15
IUPAC Nameethyl 2-[7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[2,3-b]indolizin-10-yl]acetate
SMILESCCOC(=O)Cc1c2n(c3cccnc13)CC(N(C)S(=O)(=O)c1ccc(F)cc1)CC2
InChIInChI=1S/C22H24FN3O4S/c1-3-30-21(27)13-18-19-11-8-16(14-26(19)20-5-4-12-24-22(18)20)25(2)31(28,29)17-9-6-15(23)7-10-17/h4-7,9-10,12,16H,3,8,11,13-14H2,1-2H3
InChIKeyPVJXZUZDLPJCMZ-UHFFFAOYSA-N
XLogP2.92
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[2,3-b]indolizin-10-yl]acetate?
The IUPAC name of ethyl 2-[7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[2,3-b]indolizin-10-yl]acetate (CID 58259569) is ethyl 2-[7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[2,3-b]indolizin-10-yl]acetate.
What is the SMILES notation for ethyl 2-[7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[2,3-b]indolizin-10-yl]acetate?
The canonical SMILES for ethyl 2-[7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[2,3-b]indolizin-10-yl]acetate is CCOC(=O)Cc1c2n(c3cccnc13)CC(N(C)S(=O)(=O)c1ccc(F)cc1)CC2.
What is the InChIKey of ethyl 2-[7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[2,3-b]indolizin-10-yl]acetate?
The InChIKey is PVJXZUZDLPJCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O4S/c1-3-30-21(27)13-18-19-11-8-16(14-26(19)20-5-4-12-24-22(18)20)25(2)31(28,29)17-9-6-15(23)7-10-17/h4-7,9-10,12,16H,3,8,11,13-14H2,1-2H3.
What are the key properties of ethyl 2-[7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[2,3-b]indolizin-10-yl]acetate?
ethyl 2-[7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[2,3-b]indolizin-10-yl]acetate has a molecular weight of 445.52 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[2,3-b]indolizin-10-yl]acetate is sourced from PubChem (CID 58259569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).