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

C21H15F2N3O4 — CID 10179805

IUPAC2-[5-carbamoyl-9-[(2,6-difluorophenyl)methyl]pyrido[3,4-b]indol-4-yl]oxyacetic acid
SMILESNC(=O)c1cccc2c1c1c(OCC(=O)O)cncc1n2Cc1c(F)cccc1F
InChIInChI=1S/C21H15F2N3O4/c22-13-4-2-5-14(23)12(13)9-26-15-6-1-3-11(21(24)29)19(15)20-16(26)7-25-8-17(20)30-10-18(27)28/h1-8H,9-10H2,(H2,24,29)(H,27,28)
InChIKeyRDZHGKSIKSRKOQ-UHFFFAOYSA-N
MW411.36 g/mol
LogP3.08
Rot. Bonds6

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

2-[5-carbamoyl-9-[(2,6-difluorophenyl)methyl]pyrido[3,4-b]indol-4-yl]oxyacetic acid (PubChem CID 10179805) has the molecular formula C21H15F2N3O4 and a molecular weight of 411.36 g/mol. Its IUPAC name is 2-[5-carbamoyl-9-[(2,6-difluorophenyl)methyl]pyrido[3,4-b]indol-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[5-carbamoyl-9-[(2,6-difluorophenyl)methyl]pyrido[3,4-b]indol-4-yl]oxyacetic acid
PubChem CID10179805
Molecular FormulaC21H15F2N3O4
Molecular Weight411.36 g/mol
Exact Mass411.10
IUPAC Name2-[5-carbamoyl-9-[(2,6-difluorophenyl)methyl]pyrido[3,4-b]indol-4-yl]oxyacetic acid
SMILESNC(=O)c1cccc2c1c1c(OCC(=O)O)cncc1n2Cc1c(F)cccc1F
InChIInChI=1S/C21H15F2N3O4/c22-13-4-2-5-14(23)12(13)9-26-15-6-1-3-11(21(24)29)19(15)20-16(26)7-25-8-17(20)30-10-18(27)28/h1-8H,9-10H2,(H2,24,29)(H,27,28)
InChIKeyRDZHGKSIKSRKOQ-UHFFFAOYSA-N
XLogP3.08
TPSA107.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.36
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[5-carbamoyl-9-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indol-4-yl]oxyacetic acid
CID 10161721
2-[5-carbamoyl-9-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indol-4-yl]oxyacetic acid
CID 10298294
2-[5-carbamoyl-9-[2-(2,3-difluorophenyl)ethyl]carbazol-4-yl]oxyacetic acid
CID 154451965
2-[5-carbamoyl-9-[(3-iodophenyl)methyl]carbazol-4-yl]oxyacetic acid
CID 10207176
2-[[2-(9-benzyl-5-carbamoylcarbazol-4-yl)oxyacetyl]amino]acetic acid
CID 10137599
sodium 2-[5-carbamoyl-9-[(2,3-difluorophenyl)methyl]carbazol-4-yl]oxyacetate
CID 21304067
2-[5-carbamoyl-9-(cyclobutylmethyl)carbazol-4-yl]oxyacetic acid
CID 22741302
methyl 2-[5-carbamoyl-9-[(2,3-difluorophenyl)methyl]carbazol-4-yl]oxyacetate
CID 86756275
2-[5-carbamoyl-9-(3-phenylpropyl)carbazol-4-yl]oxyacetic acid
CID 22740410
2-[5-carbamoyl-2-ethyl-9-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]oxyacetic acid
CID 70242409
2-[5-carbamoyl-9-[(3-carbamoylphenyl)methyl]-2-phenylcarbazol-4-yl]oxyacetic acid
CID 70241092
2-[5-carbamoyl-2-methyl-9-[[2-(trifluoromethyl)phenyl]methyl]carbazol-4-yl]oxyacetic acid
CID 21264357

Frequently Asked Questions

What is the IUPAC name of 2-[5-carbamoyl-9-[(2,6-difluorophenyl)methyl]pyrido[3,4-b]indol-4-yl]oxyacetic acid?
The IUPAC name of 2-[5-carbamoyl-9-[(2,6-difluorophenyl)methyl]pyrido[3,4-b]indol-4-yl]oxyacetic acid (CID 10179805) is 2-[5-carbamoyl-9-[(2,6-difluorophenyl)methyl]pyrido[3,4-b]indol-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[5-carbamoyl-9-[(2,6-difluorophenyl)methyl]pyrido[3,4-b]indol-4-yl]oxyacetic acid?
The canonical SMILES for 2-[5-carbamoyl-9-[(2,6-difluorophenyl)methyl]pyrido[3,4-b]indol-4-yl]oxyacetic acid is NC(=O)c1cccc2c1c1c(OCC(=O)O)cncc1n2Cc1c(F)cccc1F.
What is the InChIKey of 2-[5-carbamoyl-9-[(2,6-difluorophenyl)methyl]pyrido[3,4-b]indol-4-yl]oxyacetic acid?
The InChIKey is RDZHGKSIKSRKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N3O4/c22-13-4-2-5-14(23)12(13)9-26-15-6-1-3-11(21(24)29)19(15)20-16(26)7-25-8-17(20)30-10-18(27)28/h1-8H,9-10H2,(H2,24,29)(H,27,28).
What are the key properties of 2-[5-carbamoyl-9-[(2,6-difluorophenyl)methyl]pyrido[3,4-b]indol-4-yl]oxyacetic acid?
2-[5-carbamoyl-9-[(2,6-difluorophenyl)methyl]pyrido[3,4-b]indol-4-yl]oxyacetic acid has a molecular weight of 411.36 g/mol, XLogP of 3.08, 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-[(2,6-difluorophenyl)methyl]pyrido[3,4-b]indol-4-yl]oxyacetic acid is sourced from PubChem (CID 10179805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).