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

C13H11Cl2F3N2O2 — CID 69446974

IUPAC6,7-dichloro-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole;2,2,2-trifluoroacetic acid
SMILESClc1ccc2c3c([nH]c2c1Cl)CCNC3.O=C(O)C(F)(F)F
InChIInChI=1S/C11H10Cl2N2.C2HF3O2/c12-8-2-1-6-7-5-14-4-3-9(7)15-11(6)10(8)13;3-2(4,5)1(6)7/h1-2,14-15H,3-5H2;(H,6,7)
InChIKeyVCUCAZFZUQCKAK-UHFFFAOYSA-N
MW355.14 g/mol
LogP3.75
Rot. Bonds

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

6,7-dichloro-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole;2,2,2-trifluoroacetic acid (PubChem CID 69446974) has the molecular formula C13H11Cl2F3N2O2 and a molecular weight of 355.14 g/mol. Its IUPAC name is 6,7-dichloro-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6,7-dichloro-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole;2,2,2-trifluoroacetic acid
PubChem CID69446974
Molecular FormulaC13H11Cl2F3N2O2
Molecular Weight355.14 g/mol
Exact Mass354.01
IUPAC Name6,7-dichloro-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole;2,2,2-trifluoroacetic acid
SMILESClc1ccc2c3c([nH]c2c1Cl)CCNC3.O=C(O)C(F)(F)F
InChIInChI=1S/C11H10Cl2N2.C2HF3O2/c12-8-2-1-6-7-5-14-4-3-9(7)15-11(6)10(8)13;3-2(4,5)1(6)7/h1-2,14-15H,3-5H2;(H,6,7)
InChIKeyVCUCAZFZUQCKAK-UHFFFAOYSA-N
XLogP3.75
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.14
LogP ≤ 53.75
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-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole;2,2,2-trifluoroacetic acid?
The IUPAC name of 6,7-dichloro-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole;2,2,2-trifluoroacetic acid (CID 69446974) is 6,7-dichloro-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-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6,7-dichloro-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole;2,2,2-trifluoroacetic acid is Clc1ccc2c3c([nH]c2c1Cl)CCNC3.O=C(O)C(F)(F)F.
What is the InChIKey of 6,7-dichloro-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole;2,2,2-trifluoroacetic acid?
The InChIKey is VCUCAZFZUQCKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2N2.C2HF3O2/c12-8-2-1-6-7-5-14-4-3-9(7)15-11(6)10(8)13;3-2(4,5)1(6)7/h1-2,14-15H,3-5H2;(H,6,7).
What are the key properties of 6,7-dichloro-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole;2,2,2-trifluoroacetic acid?
6,7-dichloro-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole;2,2,2-trifluoroacetic acid has a molecular weight of 355.14 g/mol, XLogP of 3.75, 0 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69446974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).