2-[5-carbamoyl-9-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indol-4-yl]oxyacetic acid

C22H15F4N3O4 — CID 10161721

IUPAC2-[5-carbamoyl-9-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indol-4-yl]oxyacetic acid
SMILESNC(=O)c1cccc2c1c1c(OCC(=O)O)cncc1n2Cc1c(F)cccc1C(F)(F)F
InChIInChI=1S/C22H15F4N3O4/c23-14-5-2-4-13(22(24,25)26)12(14)9-29-15-6-1-3-11(21(27)32)19(15)20-16(29)7-28-8-17(20)33-10-18(30)31/h1-8H,9-10H2,(H2,27,32)(H,30,31)
InChIKeyKNLBDNRHXGKYRO-UHFFFAOYSA-N
MW461.37 g/mol
LogP3.96
Rot. Bonds6

About 2-[5-carbamoyl-9-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indol-4-yl]oxyacetic acid

2-[5-carbamoyl-9-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indol-4-yl]oxyacetic acid (PubChem CID 10161721) has the molecular formula C22H15F4N3O4 and a molecular weight of 461.37 g/mol. Its IUPAC name is 2-[5-carbamoyl-9-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indol-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[5-carbamoyl-9-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indol-4-yl]oxyacetic acid
PubChem CID10161721
Molecular FormulaC22H15F4N3O4
Molecular Weight461.37 g/mol
Exact Mass461.10
IUPAC Name2-[5-carbamoyl-9-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indol-4-yl]oxyacetic acid
SMILESNC(=O)c1cccc2c1c1c(OCC(=O)O)cncc1n2Cc1c(F)cccc1C(F)(F)F
InChIInChI=1S/C22H15F4N3O4/c23-14-5-2-4-13(22(24,25)26)12(14)9-29-15-6-1-3-11(21(27)32)19(15)20-16(29)7-28-8-17(20)33-10-18(30)31/h1-8H,9-10H2,(H2,27,32)(H,30,31)
InChIKeyKNLBDNRHXGKYRO-UHFFFAOYSA-N
XLogP3.96
TPSA107.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.37
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[5-carbamoyl-9-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indol-4-yl]oxyacetic acid with MolForge

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Related Compounds

2-[5-carbamoyl-9-[(2,6-difluorophenyl)methyl]pyrido[3,4-b]indol-4-yl]oxyacetic acid
CID 10179805
2-[5-carbamoyl-9-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indol-4-yl]oxyacetic acid
CID 10298294
9-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]carbazole-4-carboxamide
CID 174414273
2-[5-carbamoyl-2-methyl-9-[[2-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]oxyacetic acid
CID 21264357
9-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7-phenylcarbazole-4-carboxamide
CID 174414496
2-[2-butyl-5-carbamoyl-9-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]oxyacetic acid
CID 151626798
2-[5-carbamoyl-9-[2-(2,3-difluorophenyl)ethyl]carbazol-4-yl]oxyacetic acid
CID 154451965
2-[5-carbamoyl-2-ethyl-9-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]oxyacetic acid
CID 70242409
2-[5-carbamoyl-2-(4-chlorophenyl)-9-[[3-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]oxyacetic acid
CID 21264326
2-[5-carbamoyl-9-[(3-iodophenyl)methyl]carbazol-4-yl]oxyacetic acid
CID 10207176
2-[5-carbamoyl-1-chloro-9-[[2-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]peroxyacetic acid
CID 151349346
2-[5-carbamoyl-9-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-propylcarbazol-4-yl]peroxyacetic acid
CID 151706582

Frequently Asked Questions

What is the IUPAC name of 2-[5-carbamoyl-9-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indol-4-yl]oxyacetic acid?
The IUPAC name of 2-[5-carbamoyl-9-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indol-4-yl]oxyacetic acid (CID 10161721) is 2-[5-carbamoyl-9-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indol-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[5-carbamoyl-9-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indol-4-yl]oxyacetic acid?
The canonical SMILES for 2-[5-carbamoyl-9-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indol-4-yl]oxyacetic acid is NC(=O)c1cccc2c1c1c(OCC(=O)O)cncc1n2Cc1c(F)cccc1C(F)(F)F.
What is the InChIKey of 2-[5-carbamoyl-9-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indol-4-yl]oxyacetic acid?
The InChIKey is KNLBDNRHXGKYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F4N3O4/c23-14-5-2-4-13(22(24,25)26)12(14)9-29-15-6-1-3-11(21(27)32)19(15)20-16(29)7-28-8-17(20)33-10-18(30)31/h1-8H,9-10H2,(H2,27,32)(H,30,31).
What are the key properties of 2-[5-carbamoyl-9-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indol-4-yl]oxyacetic acid?
2-[5-carbamoyl-9-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indol-4-yl]oxyacetic acid has a molecular weight of 461.37 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-carbamoyl-9-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indol-4-yl]oxyacetic acid is sourced from PubChem (CID 10161721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).