1-(6-chloro-4-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanone

C21H18ClF3N2O — CID 162029795

IUPAC1-(6-chloro-4-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanone
SMILESCC1CN(C(=O)Cc2ccc(C(F)(F)F)cc2)Cc2[nH]c3ccc(Cl)cc3c21
InChIInChI=1S/C21H18ClF3N2O/c1-12-10-27(11-18-20(12)16-9-15(22)6-7-17(16)26-18)19(28)8-13-2-4-14(5-3-13)21(23,24)25/h2-7,9,12,26H,8,10-11H2,1H3
InChIKeyLDEPDXGJVIHKDN-UHFFFAOYSA-N
MW406.84 g/mol
LogP5.53
Rot. Bonds2

About 1-(6-chloro-4-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanone

1-(6-chloro-4-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanone (PubChem CID 162029795) has the molecular formula C21H18ClF3N2O and a molecular weight of 406.84 g/mol. Its IUPAC name is 1-(6-chloro-4-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-(6-chloro-4-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanone
PubChem CID162029795
Molecular FormulaC21H18ClF3N2O
Molecular Weight406.84 g/mol
Exact Mass406.11
IUPAC Name1-(6-chloro-4-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanone
SMILESCC1CN(C(=O)Cc2ccc(C(F)(F)F)cc2)Cc2[nH]c3ccc(Cl)cc3c21
InChIInChI=1S/C21H18ClF3N2O/c1-12-10-27(11-18-20(12)16-9-15(22)6-7-17(16)26-18)19(28)8-13-2-4-14(5-3-13)21(23,24)25/h2-7,9,12,26H,8,10-11H2,1H3
InChIKeyLDEPDXGJVIHKDN-UHFFFAOYSA-N
XLogP5.53
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.84
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[[6-chloro-2-[3-[4-(trifluoromethyl)phenyl]propanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]methyl]guanidine
CID 161244171
1-[(3R)-3-methylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 81426431
2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 146387772
1-(2,6-dimethylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanone
CID 63909222
1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-[3-(trifluoromethyl)anilino]ethanone
CID 56552952
1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 70719686
N-acetyl-6-methoxy-N,4-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 130265629
2-(4-chlorophenyl)-1-[(3S)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanone
CID 58737477
1-[(3S)-3-methyl-4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]prop-2-en-1-one
CID 167802319
2-(4-chlorophenyl)-1-[(2S)-2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 141146785
2-(4-chlorophenyl)-1-[(3R)-3-methylpiperazin-1-yl]ethanone
CID 81428539
(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-4-yl)methanol
CID 146387814

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-4-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-(6-chloro-4-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanone (CID 162029795) is 1-(6-chloro-4-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-(6-chloro-4-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-(6-chloro-4-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanone is CC1CN(C(=O)Cc2ccc(C(F)(F)F)cc2)Cc2[nH]c3ccc(Cl)cc3c21.
What is the InChIKey of 1-(6-chloro-4-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanone?
The InChIKey is LDEPDXGJVIHKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N2O/c1-12-10-27(11-18-20(12)16-9-15(22)6-7-17(16)26-18)19(28)8-13-2-4-14(5-3-13)21(23,24)25/h2-7,9,12,26H,8,10-11H2,1H3.
What are the key properties of 1-(6-chloro-4-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanone?
1-(6-chloro-4-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanone has a molecular weight of 406.84 g/mol, XLogP of 5.53, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-4-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 162029795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).