2-[9-[(3-fluorophenyl)methyl]-5-formamido-4-hydroxypyrido[3,4-b]indol-6-yl]acetic acid

C21H16FN3O4 — CID 90834708

IUPAC2-[9-[(3-fluorophenyl)methyl]-5-formamido-4-hydroxypyrido[3,4-b]indol-6-yl]acetic acid
SMILESO=CNc1c(CC(=O)O)ccc2c1c1c(O)cncc1n2Cc1cccc(F)c1
InChIInChI=1S/C21H16FN3O4/c22-14-3-1-2-12(6-14)10-25-15-5-4-13(7-18(28)29)21(24-11-26)20(15)19-16(25)8-23-9-17(19)27/h1-6,8-9,11,27H,7,10H2,(H,24,26)(H,28,29)
InChIKeyCFGLFYHQHXJURT-UHFFFAOYSA-N
MW393.37 g/mol
LogP3.28
Rot. Bonds6

About 2-[9-[(3-fluorophenyl)methyl]-5-formamido-4-hydroxypyrido[3,4-b]indol-6-yl]acetic acid

2-[9-[(3-fluorophenyl)methyl]-5-formamido-4-hydroxypyrido[3,4-b]indol-6-yl]acetic acid (PubChem CID 90834708) has the molecular formula C21H16FN3O4 and a molecular weight of 393.37 g/mol. Its IUPAC name is 2-[9-[(3-fluorophenyl)methyl]-5-formamido-4-hydroxypyrido[3,4-b]indol-6-yl]acetic acid.

Molecular Properties

Compound Name2-[9-[(3-fluorophenyl)methyl]-5-formamido-4-hydroxypyrido[3,4-b]indol-6-yl]acetic acid
PubChem CID90834708
Molecular FormulaC21H16FN3O4
Molecular Weight393.37 g/mol
Exact Mass393.11
IUPAC Name2-[9-[(3-fluorophenyl)methyl]-5-formamido-4-hydroxypyrido[3,4-b]indol-6-yl]acetic acid
SMILESO=CNc1c(CC(=O)O)ccc2c1c1c(O)cncc1n2Cc1cccc(F)c1
InChIInChI=1S/C21H16FN3O4/c22-14-3-1-2-12(6-14)10-25-15-5-4-13(7-18(28)29)21(24-11-26)20(15)19-16(25)8-23-9-17(19)27/h1-6,8-9,11,27H,7,10H2,(H,24,26)(H,28,29)
InChIKeyCFGLFYHQHXJURT-UHFFFAOYSA-N
XLogP3.28
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-(9-benzyl-5-formamido-4-hydroxypyrido[3,4-b]indol-6-yl)acetic acid
CID 91434944
methyl 9-[(3-fluorophenyl)methyl]-5-hydroxycarbazole-4-carboxylate
CID 22738295
2-[5-carbamoyl-9-[(3-fluorophenyl)methyl]carbazol-4-yl]-2-oxoacetic acid
CID 54135436
7-ethyl-9-[(3-fluorophenyl)methyl]-5-hydroxycarbazole-4-carboxamide
CID 22738776
2-[1-[(3-fluorophenyl)methyl]tetrazol-5-yl]acetic acid
CID 84758809
2-[5-chloro-1-[(3-fluorophenyl)methyl]pyrazol-4-yl]acetic acid
CID 115068562
9-benzyl-6-fluorocarbazol-4-ol
CID 18671696
5-fluoro-1-[(3-fluorophenyl)methyl]indole-2-carboxylic acid
CID 57431513
2-[4-ethylsulfanyl-9-[(3-fluorophenyl)methyl]carbazol-2-yl]acetic acid
CID 67695549
2,3-dichloro-1-[(3-fluorophenyl)methyl]-4-hydroxypyrrolo[2,3-c]pyridine-7-carbonitrile
CID 141191031
3-[(3-fluorophenyl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid
CID 82769095
2-[1-[(3-fluorophenyl)methyl]-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]acetic acid
CID 66907247

Frequently Asked Questions

What is the IUPAC name of 2-[9-[(3-fluorophenyl)methyl]-5-formamido-4-hydroxypyrido[3,4-b]indol-6-yl]acetic acid?
The IUPAC name of 2-[9-[(3-fluorophenyl)methyl]-5-formamido-4-hydroxypyrido[3,4-b]indol-6-yl]acetic acid (CID 90834708) is 2-[9-[(3-fluorophenyl)methyl]-5-formamido-4-hydroxypyrido[3,4-b]indol-6-yl]acetic acid.
What is the SMILES notation for 2-[9-[(3-fluorophenyl)methyl]-5-formamido-4-hydroxypyrido[3,4-b]indol-6-yl]acetic acid?
The canonical SMILES for 2-[9-[(3-fluorophenyl)methyl]-5-formamido-4-hydroxypyrido[3,4-b]indol-6-yl]acetic acid is O=CNc1c(CC(=O)O)ccc2c1c1c(O)cncc1n2Cc1cccc(F)c1.
What is the InChIKey of 2-[9-[(3-fluorophenyl)methyl]-5-formamido-4-hydroxypyrido[3,4-b]indol-6-yl]acetic acid?
The InChIKey is CFGLFYHQHXJURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O4/c22-14-3-1-2-12(6-14)10-25-15-5-4-13(7-18(28)29)21(24-11-26)20(15)19-16(25)8-23-9-17(19)27/h1-6,8-9,11,27H,7,10H2,(H,24,26)(H,28,29).
What are the key properties of 2-[9-[(3-fluorophenyl)methyl]-5-formamido-4-hydroxypyrido[3,4-b]indol-6-yl]acetic acid?
2-[9-[(3-fluorophenyl)methyl]-5-formamido-4-hydroxypyrido[3,4-b]indol-6-yl]acetic acid has a molecular weight of 393.37 g/mol, XLogP of 3.28, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-[(3-fluorophenyl)methyl]-5-formamido-4-hydroxypyrido[3,4-b]indol-6-yl]acetic acid is sourced from PubChem (CID 90834708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).