6-chloro-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;2,2,2-trifluoroacetic acid

C17H20ClF3N2O2 — CID 166758689

IUPAC6-chloro-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;2,2,2-trifluoroacetic acid
SMILESCC(C)CC1NCCc2c1[nH]c1ccc(Cl)cc21.O=C(O)C(F)(F)F
InChIInChI=1S/C15H19ClN2.C2HF3O2/c1-9(2)7-14-15-11(5-6-17-14)12-8-10(16)3-4-13(12)18-15;3-2(4,5)1(6)7/h3-4,8-9,14,17-18H,5-7H2,1-2H3;(H,6,7)
InChIKeyJIFPNJVRFGYGKX-UHFFFAOYSA-N
MW376.81 g/mol
LogP4.69
Rot. Bonds2

About 6-chloro-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;2,2,2-trifluoroacetic acid

6-chloro-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;2,2,2-trifluoroacetic acid (PubChem CID 166758689) has the molecular formula C17H20ClF3N2O2 and a molecular weight of 376.81 g/mol. Its IUPAC name is 6-chloro-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-chloro-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;2,2,2-trifluoroacetic acid
PubChem CID166758689
Molecular FormulaC17H20ClF3N2O2
Molecular Weight376.81 g/mol
Exact Mass376.12
IUPAC Name6-chloro-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;2,2,2-trifluoroacetic acid
SMILESCC(C)CC1NCCc2c1[nH]c1ccc(Cl)cc21.O=C(O)C(F)(F)F
InChIInChI=1S/C15H19ClN2.C2HF3O2/c1-9(2)7-14-15-11(5-6-17-14)12-8-10(16)3-4-13(12)18-15;3-2(4,5)1(6)7/h3-4,8-9,14,17-18H,5-7H2,1-2H3;(H,6,7)
InChIKeyJIFPNJVRFGYGKX-UHFFFAOYSA-N
XLogP4.69
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.81
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Taragarestrant
CID 130330722
5-chloro-2-methyl-3-(1,2,3,6-tetrahydro-4-pyridinyl)-1H-indole
CID 10131112
6-Chloro-2,3,4,9-tetrahydro-1H-beta-carboline hydrochloride
CID 19807233
6-Chloro-2,3,4,9-tetrahydro-1H-carbazol-1-amine
CID 17743497
8-Chloro-2,3,4,5-tetrahydro-1H-pyrido(4,3-b)indole
CID 904970
8-chloro-2-methyl-1H,2H,3H,4H,5H-pyrido(4,3-b)indole
CID 19615
1-benzhydryl-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride
CID 168280315
5-Chloro-2-methyl-3-(1-methyl-1,2,3,6-tetrahydro-pyridin-4-yl)-1H-indole
CID 15619875
6-chloro-1-(3-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4312383
5-chloro-3-(1-(cyclooctylmethyl)piperidin-4-yl)-2-methyl-1H-indole
CID 44413441
3-Amino-1-(6-chloro-1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one
CID 46224838
6-chloro-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 57888414

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-chloro-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;2,2,2-trifluoroacetic acid (CID 166758689) is 6-chloro-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-chloro-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-chloro-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;2,2,2-trifluoroacetic acid is CC(C)CC1NCCc2c1[nH]c1ccc(Cl)cc21.O=C(O)C(F)(F)F.
What is the InChIKey of 6-chloro-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;2,2,2-trifluoroacetic acid?
The InChIKey is JIFPNJVRFGYGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2.C2HF3O2/c1-9(2)7-14-15-11(5-6-17-14)12-8-10(16)3-4-13(12)18-15;3-2(4,5)1(6)7/h3-4,8-9,14,17-18H,5-7H2,1-2H3;(H,6,7).
What are the key properties of 6-chloro-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;2,2,2-trifluoroacetic acid?
6-chloro-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;2,2,2-trifluoroacetic acid has a molecular weight of 376.81 g/mol, XLogP of 4.69, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166758689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).