1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-[3-(trifluoromethyl)anilino]ethanone

C20H17ClF3N3O — CID 56552952

IUPAC1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-[3-(trifluoromethyl)anilino]ethanone
SMILESO=C(CNc1cccc(C(F)(F)F)c1)N1CCc2[nH]c3ccc(Cl)cc3c2C1
InChIInChI=1S/C20H17ClF3N3O/c21-13-4-5-17-15(9-13)16-11-27(7-6-18(16)26-17)19(28)10-25-14-3-1-2-12(8-14)20(22,23)24/h1-5,8-9,25-26H,6-7,10-11H2
InChIKeyNYDBCSGHDOKTHE-UHFFFAOYSA-N
MW407.82 g/mol
LogP4.84
Rot. Bonds3

About 1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-[3-(trifluoromethyl)anilino]ethanone

1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-[3-(trifluoromethyl)anilino]ethanone (PubChem CID 56552952) has the molecular formula C20H17ClF3N3O and a molecular weight of 407.82 g/mol. Its IUPAC name is 1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-[3-(trifluoromethyl)anilino]ethanone.

Molecular Properties

Compound Name1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-[3-(trifluoromethyl)anilino]ethanone
PubChem CID56552952
Molecular FormulaC20H17ClF3N3O
Molecular Weight407.82 g/mol
Exact Mass407.10
IUPAC Name1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-[3-(trifluoromethyl)anilino]ethanone
SMILESO=C(CNc1cccc(C(F)(F)F)c1)N1CCc2[nH]c3ccc(Cl)cc3c2C1
InChIInChI=1S/C20H17ClF3N3O/c21-13-4-5-17-15(9-13)16-11-27(7-6-18(16)26-17)19(28)10-25-14-3-1-2-12(8-14)20(22,23)24/h1-5,8-9,25-26H,6-7,10-11H2
InChIKeyNYDBCSGHDOKTHE-UHFFFAOYSA-N
XLogP4.84
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.82
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 113089288
N-(4-carbamoylphenyl)-8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide
CID 126810024
9-chloro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole-2-carboxylic acid
CID 90294086
1-(9-chloro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indol-2-yl)ethanone
CID 67357282
1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-pyrazol-1-ylbutan-1-one
CID 70731465
3-[2-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]quinazolin-4-one
CID 55849520
1-(3-methylpiperidin-1-yl)-2-[3-(trifluoromethyl)anilino]ethanone
CID 109006549
1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propan-1-one
CID 55931438
1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 55930794
1-(2-amino-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-2-[3-(trifluoromethyl)anilino]ethanone
CID 136554610
2-propanoyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid
CID 56766556
3-[3-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-oxopropyl]-1,3-benzoxazol-2-one
CID 47066133

Frequently Asked Questions

What is the IUPAC name of 1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-[3-(trifluoromethyl)anilino]ethanone?
The IUPAC name of 1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-[3-(trifluoromethyl)anilino]ethanone (CID 56552952) is 1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-[3-(trifluoromethyl)anilino]ethanone.
What is the SMILES notation for 1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-[3-(trifluoromethyl)anilino]ethanone?
The canonical SMILES for 1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-[3-(trifluoromethyl)anilino]ethanone is O=C(CNc1cccc(C(F)(F)F)c1)N1CCc2[nH]c3ccc(Cl)cc3c2C1.
What is the InChIKey of 1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-[3-(trifluoromethyl)anilino]ethanone?
The InChIKey is NYDBCSGHDOKTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N3O/c21-13-4-5-17-15(9-13)16-11-27(7-6-18(16)26-17)19(28)10-25-14-3-1-2-12(8-14)20(22,23)24/h1-5,8-9,25-26H,6-7,10-11H2.
What are the key properties of 1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-[3-(trifluoromethyl)anilino]ethanone?
1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-[3-(trifluoromethyl)anilino]ethanone has a molecular weight of 407.82 g/mol, XLogP of 4.84, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-[3-(trifluoromethyl)anilino]ethanone is sourced from PubChem (CID 56552952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).