methyl 4-[6-amino-4-(4-fluorophenyl)-9H-pyrido[2,3-b]indol-3-yl]benzoate

C25H18FN3O2 — CID 58790813

IUPACmethyl 4-[6-amino-4-(4-fluorophenyl)-9H-pyrido[2,3-b]indol-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cnc3[nH]c4ccc(N)cc4c3c2-c2ccc(F)cc2)cc1
InChIInChI=1S/C25H18FN3O2/c1-31-25(30)16-4-2-14(3-5-16)20-13-28-24-23(19-12-18(27)10-11-21(19)29-24)22(20)15-6-8-17(26)9-7-15/h2-13H,27H2,1H3,(H,28,29)
InChIKeyNOBXXTITEPFETG-UHFFFAOYSA-N
MW411.44 g/mol
LogP5.56
Rot. Bonds3

About methyl 4-[6-amino-4-(4-fluorophenyl)-9H-pyrido[2,3-b]indol-3-yl]benzoate

methyl 4-[6-amino-4-(4-fluorophenyl)-9H-pyrido[2,3-b]indol-3-yl]benzoate (PubChem CID 58790813) has the molecular formula C25H18FN3O2 and a molecular weight of 411.44 g/mol. Its IUPAC name is methyl 4-[6-amino-4-(4-fluorophenyl)-9H-pyrido[2,3-b]indol-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[6-amino-4-(4-fluorophenyl)-9H-pyrido[2,3-b]indol-3-yl]benzoate
PubChem CID58790813
Molecular FormulaC25H18FN3O2
Molecular Weight411.44 g/mol
Exact Mass411.14
IUPAC Namemethyl 4-[6-amino-4-(4-fluorophenyl)-9H-pyrido[2,3-b]indol-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cnc3[nH]c4ccc(N)cc4c3c2-c2ccc(F)cc2)cc1
InChIInChI=1S/C25H18FN3O2/c1-31-25(30)16-4-2-14(3-5-16)20-13-28-24-23(19-12-18(27)10-11-21(19)29-24)22(20)15-6-8-17(26)9-7-15/h2-13H,27H2,1H3,(H,28,29)
InChIKeyNOBXXTITEPFETG-UHFFFAOYSA-N
XLogP5.56
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.44
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-amino-4-(4-fluorophenyl)-9H-pyrido[2,3-b]indol-3-yl]benzoate?
The IUPAC name of methyl 4-[6-amino-4-(4-fluorophenyl)-9H-pyrido[2,3-b]indol-3-yl]benzoate (CID 58790813) is methyl 4-[6-amino-4-(4-fluorophenyl)-9H-pyrido[2,3-b]indol-3-yl]benzoate.
What is the SMILES notation for methyl 4-[6-amino-4-(4-fluorophenyl)-9H-pyrido[2,3-b]indol-3-yl]benzoate?
The canonical SMILES for methyl 4-[6-amino-4-(4-fluorophenyl)-9H-pyrido[2,3-b]indol-3-yl]benzoate is COC(=O)c1ccc(-c2cnc3[nH]c4ccc(N)cc4c3c2-c2ccc(F)cc2)cc1.
What is the InChIKey of methyl 4-[6-amino-4-(4-fluorophenyl)-9H-pyrido[2,3-b]indol-3-yl]benzoate?
The InChIKey is NOBXXTITEPFETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN3O2/c1-31-25(30)16-4-2-14(3-5-16)20-13-28-24-23(19-12-18(27)10-11-21(19)29-24)22(20)15-6-8-17(26)9-7-15/h2-13H,27H2,1H3,(H,28,29).
What are the key properties of methyl 4-[6-amino-4-(4-fluorophenyl)-9H-pyrido[2,3-b]indol-3-yl]benzoate?
methyl 4-[6-amino-4-(4-fluorophenyl)-9H-pyrido[2,3-b]indol-3-yl]benzoate has a molecular weight of 411.44 g/mol, XLogP of 5.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-amino-4-(4-fluorophenyl)-9H-pyrido[2,3-b]indol-3-yl]benzoate is sourced from PubChem (CID 58790813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).