6,7-dichloro-1-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole;2,2,2-trifluoroacetic acid

C14H13Cl2F3N2O2 — CID 170170092

IUPAC6,7-dichloro-1-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole;2,2,2-trifluoroacetic acid
SMILESCC1NCCc2[nH]c3c(Cl)c(Cl)ccc3c21.O=C(O)C(F)(F)F
InChIInChI=1S/C12H12Cl2N2.C2HF3O2/c1-6-10-7-2-3-8(13)11(14)12(7)16-9(10)4-5-15-6;3-2(4,5)1(6)7/h2-3,6,15-16H,4-5H2,1H3;(H,6,7)
InChIKeyPUHGCEBVAKVKKQ-UHFFFAOYSA-N
MW369.17 g/mol
LogP4.31
Rot. Bonds

About 6,7-dichloro-1-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole;2,2,2-trifluoroacetic acid

6,7-dichloro-1-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole;2,2,2-trifluoroacetic acid (PubChem CID 170170092) has the molecular formula C14H13Cl2F3N2O2 and a molecular weight of 369.17 g/mol. Its IUPAC name is 6,7-dichloro-1-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6,7-dichloro-1-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole;2,2,2-trifluoroacetic acid
PubChem CID170170092
Molecular FormulaC14H13Cl2F3N2O2
Molecular Weight369.17 g/mol
Exact Mass368.03
IUPAC Name6,7-dichloro-1-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole;2,2,2-trifluoroacetic acid
SMILESCC1NCCc2[nH]c3c(Cl)c(Cl)ccc3c21.O=C(O)C(F)(F)F
InChIInChI=1S/C12H12Cl2N2.C2HF3O2/c1-6-10-7-2-3-8(13)11(14)12(7)16-9(10)4-5-15-6;3-2(4,5)1(6)7/h2-3,6,15-16H,4-5H2,1H3;(H,6,7)
InChIKeyPUHGCEBVAKVKKQ-UHFFFAOYSA-N
XLogP4.31
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.17
LogP ≤ 54.31
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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Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-1-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole;2,2,2-trifluoroacetic acid?
The IUPAC name of 6,7-dichloro-1-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole;2,2,2-trifluoroacetic acid (CID 170170092) is 6,7-dichloro-1-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6,7-dichloro-1-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6,7-dichloro-1-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole;2,2,2-trifluoroacetic acid is CC1NCCc2[nH]c3c(Cl)c(Cl)ccc3c21.O=C(O)C(F)(F)F.
What is the InChIKey of 6,7-dichloro-1-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole;2,2,2-trifluoroacetic acid?
The InChIKey is PUHGCEBVAKVKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N2.C2HF3O2/c1-6-10-7-2-3-8(13)11(14)12(7)16-9(10)4-5-15-6;3-2(4,5)1(6)7/h2-3,6,15-16H,4-5H2,1H3;(H,6,7).
What are the key properties of 6,7-dichloro-1-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole;2,2,2-trifluoroacetic acid?
6,7-dichloro-1-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole;2,2,2-trifluoroacetic acid has a molecular weight of 369.17 g/mol, XLogP of 4.31, 0 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-1-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 170170092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).