5-[1-[[3-(2-aminoethoxy)benzoyl]amino]-2-methylindolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid

C28H23F3N4O6 — CID 87261220

IUPAC5-[1-[[3-(2-aminoethoxy)benzoyl]amino]-2-methylindolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid
SMILESCc1c(NC(=O)c2cccc(OCCN)c2)c2ccccn2c1C(=O)c1ccc(NC(=O)C(F)(F)F)c(C(=O)O)c1
InChIInChI=1S/C28H23F3N4O6/c1-15-22(34-25(37)17-5-4-6-18(13-17)41-12-10-32)21-7-2-3-11-35(21)23(15)24(36)16-8-9-20(19(14-16)26(38)39)33-27(40)28(29,30)31/h2-9,11,13-14H,10,12,32H2,1H3,(H,33,40)(H,34,37)(H,38,39)
InChIKeyYHWMGNXCCFDYJP-UHFFFAOYSA-N
MW568.51 g/mol
LogP4.27
Rot. Bonds9

About 5-[1-[[3-(2-aminoethoxy)benzoyl]amino]-2-methylindolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid

5-[1-[[3-(2-aminoethoxy)benzoyl]amino]-2-methylindolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid (PubChem CID 87261220) has the molecular formula C28H23F3N4O6 and a molecular weight of 568.51 g/mol. Its IUPAC name is 5-[1-[[3-(2-aminoethoxy)benzoyl]amino]-2-methylindolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid.

Molecular Properties

Compound Name5-[1-[[3-(2-aminoethoxy)benzoyl]amino]-2-methylindolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid
PubChem CID87261220
Molecular FormulaC28H23F3N4O6
Molecular Weight568.51 g/mol
Exact Mass568.16
IUPAC Name5-[1-[[3-(2-aminoethoxy)benzoyl]amino]-2-methylindolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid
SMILESCc1c(NC(=O)c2cccc(OCCN)c2)c2ccccn2c1C(=O)c1ccc(NC(=O)C(F)(F)F)c(C(=O)O)c1
InChIInChI=1S/C28H23F3N4O6/c1-15-22(34-25(37)17-5-4-6-18(13-17)41-12-10-32)21-7-2-3-11-35(21)23(15)24(36)16-8-9-20(19(14-16)26(38)39)33-27(40)28(29,30)31/h2-9,11,13-14H,10,12,32H2,1H3,(H,33,40)(H,34,37)(H,38,39)
InChIKeyYHWMGNXCCFDYJP-UHFFFAOYSA-N
XLogP4.27
TPSA152.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.51
LogP ≤ 54.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[[3-(2-aminoethoxy)benzoyl]amino]-2-methylindolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid?
The IUPAC name of 5-[1-[[3-(2-aminoethoxy)benzoyl]amino]-2-methylindolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid (CID 87261220) is 5-[1-[[3-(2-aminoethoxy)benzoyl]amino]-2-methylindolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid.
What is the SMILES notation for 5-[1-[[3-(2-aminoethoxy)benzoyl]amino]-2-methylindolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid?
The canonical SMILES for 5-[1-[[3-(2-aminoethoxy)benzoyl]amino]-2-methylindolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid is Cc1c(NC(=O)c2cccc(OCCN)c2)c2ccccn2c1C(=O)c1ccc(NC(=O)C(F)(F)F)c(C(=O)O)c1.
What is the InChIKey of 5-[1-[[3-(2-aminoethoxy)benzoyl]amino]-2-methylindolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid?
The InChIKey is YHWMGNXCCFDYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N4O6/c1-15-22(34-25(37)17-5-4-6-18(13-17)41-12-10-32)21-7-2-3-11-35(21)23(15)24(36)16-8-9-20(19(14-16)26(38)39)33-27(40)28(29,30)31/h2-9,11,13-14H,10,12,32H2,1H3,(H,33,40)(H,34,37)(H,38,39).
What are the key properties of 5-[1-[[3-(2-aminoethoxy)benzoyl]amino]-2-methylindolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid?
5-[1-[[3-(2-aminoethoxy)benzoyl]amino]-2-methylindolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid has a molecular weight of 568.51 g/mol, XLogP of 4.27, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[[3-(2-aminoethoxy)benzoyl]amino]-2-methylindolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid is sourced from PubChem (CID 87261220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).