6-chloro-1,9-dimethyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid

C15H16ClF3N2O2 — CID 162662135

IUPAC6-chloro-1,9-dimethyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid
SMILESCC1NCCc2c1n(C)c1ccc(Cl)cc21.O=C(O)C(F)(F)F
InChIInChI=1S/C13H15ClN2.C2HF3O2/c1-8-13-10(5-6-15-8)11-7-9(14)3-4-12(11)16(13)2;3-2(4,5)1(6)7/h3-4,7-8,15H,5-6H2,1-2H3;(H,6,7)
InChIKeyTUOVHPTVURNKTR-UHFFFAOYSA-N
MW348.75 g/mol
LogP3.67
Rot. Bonds

About 6-chloro-1,9-dimethyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid

6-chloro-1,9-dimethyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid (PubChem CID 162662135) has the molecular formula C15H16ClF3N2O2 and a molecular weight of 348.75 g/mol. Its IUPAC name is 6-chloro-1,9-dimethyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-chloro-1,9-dimethyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid
PubChem CID162662135
Molecular FormulaC15H16ClF3N2O2
Molecular Weight348.75 g/mol
Exact Mass348.09
IUPAC Name6-chloro-1,9-dimethyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid
SMILESCC1NCCc2c1n(C)c1ccc(Cl)cc21.O=C(O)C(F)(F)F
InChIInChI=1S/C13H15ClN2.C2HF3O2/c1-8-13-10(5-6-15-8)11-7-9(14)3-4-12(11)16(13)2;3-2(4,5)1(6)7/h3-4,7-8,15H,5-6H2,1-2H3;(H,6,7)
InChIKeyTUOVHPTVURNKTR-UHFFFAOYSA-N
XLogP3.67
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.75
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-chloro-1,9-dimethyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

Taragarestrant
CID 130330722
8-chloro-1H,2H,3H,4H-pyrazino[1,2-a]indole
CID 14595512
3-(3,6-dichloro-9H-carbazol-9-yl)propanoic acid
CID 789915
5-Chloro-1,2-dimethyl-3-(1,2,3,6-tetrahydropyridin-4-yl)indole
CID 21512050
2-(2-Benzyl-6-chloro-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl)acetic acid
CID 57395128
2-[5-Chloro-2-methyl-3-(6-oxo-1-propan-2-yl-3-pyridinyl)indol-1-yl]acetic acid
CID 57505279
2-[5-Chloro-2-methyl-3-[6-oxo-1-(2,2,2-trifluoroethyl)pyridin-3-yl]indol-1-yl]acetic acid
CID 57505282
1-(8-chloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)ethanone
CID 29133832
N-[(6-chloro-9-methyl-1,2,3,4-tetrahydrocarbazol-4-yl)methyl]acetamide
CID 10827392
8-Chloro-10-methyl-1,2,3,4-tetrahydro-pyrazino[1,2-a]indole
CID 14595518
methyl 4-{[(6-chloro-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl)carbonyl]amino}butanoate
CID 17594891
5-Chloro-2-methyl-1-propyl-3-(1,2,3,6-tetrahydropyridin-4-yl)indole
CID 73351911

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1,9-dimethyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-chloro-1,9-dimethyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid (CID 162662135) is 6-chloro-1,9-dimethyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-chloro-1,9-dimethyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-chloro-1,9-dimethyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid is CC1NCCc2c1n(C)c1ccc(Cl)cc21.O=C(O)C(F)(F)F.
What is the InChIKey of 6-chloro-1,9-dimethyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid?
The InChIKey is TUOVHPTVURNKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2.C2HF3O2/c1-8-13-10(5-6-15-8)11-7-9(14)3-4-12(11)16(13)2;3-2(4,5)1(6)7/h3-4,7-8,15H,5-6H2,1-2H3;(H,6,7).
What are the key properties of 6-chloro-1,9-dimethyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid?
6-chloro-1,9-dimethyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid has a molecular weight of 348.75 g/mol, XLogP of 3.67, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1,9-dimethyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162662135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).