1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl-(3,4,5-trifluorophenyl)methanone

C18H13F3N2O — CID 141122656

IUPAC1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl-(3,4,5-trifluorophenyl)methanone
SMILESO=C(c1cc(F)c(F)c(F)c1)N1CCc2[nH]c3ccccc3c2C1
InChIInChI=1S/C18H13F3N2O/c19-13-7-10(8-14(20)17(13)21)18(24)23-6-5-16-12(9-23)11-3-1-2-4-15(11)22-16/h1-4,7-8,22H,5-6,9H2
InChIKeyHIVIKYKVEMOSOO-UHFFFAOYSA-N
MW330.31 g/mol
LogP3.78
Rot. Bonds1

About 1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl-(3,4,5-trifluorophenyl)methanone

1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl-(3,4,5-trifluorophenyl)methanone (PubChem CID 141122656) has the molecular formula C18H13F3N2O and a molecular weight of 330.31 g/mol. Its IUPAC name is 1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl-(3,4,5-trifluorophenyl)methanone.

Molecular Properties

Compound Name1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl-(3,4,5-trifluorophenyl)methanone
PubChem CID141122656
Molecular FormulaC18H13F3N2O
Molecular Weight330.31 g/mol
Exact Mass330.10
IUPAC Name1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl-(3,4,5-trifluorophenyl)methanone
SMILESO=C(c1cc(F)c(F)c(F)c1)N1CCc2[nH]c3ccccc3c2C1
InChIInChI=1S/C18H13F3N2O/c19-13-7-10(8-14(20)17(13)21)18(24)23-6-5-16-12(9-23)11-3-1-2-4-15(11)22-16/h1-4,7-8,22H,5-6,9H2
InChIKeyHIVIKYKVEMOSOO-UHFFFAOYSA-N
XLogP3.78
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl-(2,4,6-trifluorophenyl)methanone
CID 141122655
[4-(1-hydroxyethyl)phenyl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 172895192
[4-[hydroxy(oxido)amino]phenyl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 163134298
(7-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(4-fluorophenyl)methanone
CID 113089794
methyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 23883966
2-amino-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 60718919
(5-bromofuran-2-yl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 42535435
N-[[4-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)phenyl]methyl]acetamide
CID 18138735
(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-fluorophenyl)methanone
CID 32854805
N-(diaminomethylidene)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide
CID 59626459
(2-chlorofuran-3-yl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 106686229
[1-(4-fluorobenzoyl)piperidin-3-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 42886803

Frequently Asked Questions

What is the IUPAC name of 1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl-(3,4,5-trifluorophenyl)methanone?
The IUPAC name of 1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl-(3,4,5-trifluorophenyl)methanone (CID 141122656) is 1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl-(3,4,5-trifluorophenyl)methanone.
What is the SMILES notation for 1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl-(3,4,5-trifluorophenyl)methanone?
The canonical SMILES for 1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl-(3,4,5-trifluorophenyl)methanone is O=C(c1cc(F)c(F)c(F)c1)N1CCc2[nH]c3ccccc3c2C1.
What is the InChIKey of 1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl-(3,4,5-trifluorophenyl)methanone?
The InChIKey is HIVIKYKVEMOSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O/c19-13-7-10(8-14(20)17(13)21)18(24)23-6-5-16-12(9-23)11-3-1-2-4-15(11)22-16/h1-4,7-8,22H,5-6,9H2.
What are the key properties of 1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl-(3,4,5-trifluorophenyl)methanone?
1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl-(3,4,5-trifluorophenyl)methanone has a molecular weight of 330.31 g/mol, XLogP of 3.78, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl-(3,4,5-trifluorophenyl)methanone is sourced from PubChem (CID 141122656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).