2-[8-(4-fluorophenyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-N-hydroxypyrimidine-5-carboxamide

C22H18FN5O2 — CID 11997691

IUPAC2-[8-(4-fluorophenyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-N-hydroxypyrimidine-5-carboxamide
SMILESO=C(NO)c1cnc(N2CCc3[nH]c4ccc(-c5ccc(F)cc5)cc4c3C2)nc1
InChIInChI=1S/C22H18FN5O2/c23-16-4-1-13(2-5-16)14-3-6-19-17(9-14)18-12-28(8-7-20(18)26-19)22-24-10-15(11-25-22)21(29)27-30/h1-6,9-11,26,30H,7-8,12H2,(H,27,29)
InChIKeyDTOHUTQVSYBWTF-UHFFFAOYSA-N
MW403.42 g/mol
LogP3.45
Rot. Bonds3

About 2-[8-(4-fluorophenyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-N-hydroxypyrimidine-5-carboxamide

2-[8-(4-fluorophenyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-N-hydroxypyrimidine-5-carboxamide (PubChem CID 11997691) has the molecular formula C22H18FN5O2 and a molecular weight of 403.42 g/mol. Its IUPAC name is 2-[8-(4-fluorophenyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-N-hydroxypyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[8-(4-fluorophenyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-N-hydroxypyrimidine-5-carboxamide
PubChem CID11997691
Molecular FormulaC22H18FN5O2
Molecular Weight403.42 g/mol
Exact Mass403.14
IUPAC Name2-[8-(4-fluorophenyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-N-hydroxypyrimidine-5-carboxamide
SMILESO=C(NO)c1cnc(N2CCc3[nH]c4ccc(-c5ccc(F)cc5)cc4c3C2)nc1
InChIInChI=1S/C22H18FN5O2/c23-16-4-1-13(2-5-16)14-3-6-19-17(9-14)18-12-28(8-7-20(18)26-19)22-24-10-15(11-25-22)21(29)27-30/h1-6,9-11,26,30H,7-8,12H2,(H,27,29)
InChIKeyDTOHUTQVSYBWTF-UHFFFAOYSA-N
XLogP3.45
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[8-(4-fluorophenyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-N-hydroxypyrimidine-5-carboxamide?
The IUPAC name of 2-[8-(4-fluorophenyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-N-hydroxypyrimidine-5-carboxamide (CID 11997691) is 2-[8-(4-fluorophenyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-N-hydroxypyrimidine-5-carboxamide.
What is the SMILES notation for 2-[8-(4-fluorophenyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-N-hydroxypyrimidine-5-carboxamide?
The canonical SMILES for 2-[8-(4-fluorophenyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-N-hydroxypyrimidine-5-carboxamide is O=C(NO)c1cnc(N2CCc3[nH]c4ccc(-c5ccc(F)cc5)cc4c3C2)nc1.
What is the InChIKey of 2-[8-(4-fluorophenyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-N-hydroxypyrimidine-5-carboxamide?
The InChIKey is DTOHUTQVSYBWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O2/c23-16-4-1-13(2-5-16)14-3-6-19-17(9-14)18-12-28(8-7-20(18)26-19)22-24-10-15(11-25-22)21(29)27-30/h1-6,9-11,26,30H,7-8,12H2,(H,27,29).
What are the key properties of 2-[8-(4-fluorophenyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-N-hydroxypyrimidine-5-carboxamide?
2-[8-(4-fluorophenyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-N-hydroxypyrimidine-5-carboxamide has a molecular weight of 403.42 g/mol, XLogP of 3.45, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(4-fluorophenyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-N-hydroxypyrimidine-5-carboxamide is sourced from PubChem (CID 11997691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).