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

C16H18ClF3N2O2 — CID 162673084

IUPAC6-chloro-9-ethyl-1-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid
SMILESCCn1c2c(c3cc(Cl)ccc31)CCNC2C.O=C(O)C(F)(F)F
InChIInChI=1S/C14H17ClN2.C2HF3O2/c1-3-17-13-5-4-10(15)8-12(13)11-6-7-16-9(2)14(11)17;3-2(4,5)1(6)7/h4-5,8-9,16H,3,6-7H2,1-2H3;(H,6,7)
InChIKeyXJBLQBTXUHFIMZ-UHFFFAOYSA-N
MW362.78 g/mol
LogP4.15
Rot. Bonds1

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

6-chloro-9-ethyl-1-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid (PubChem CID 162673084) has the molecular formula C16H18ClF3N2O2 and a molecular weight of 362.78 g/mol. Its IUPAC name is 6-chloro-9-ethyl-1-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-chloro-9-ethyl-1-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid
PubChem CID162673084
Molecular FormulaC16H18ClF3N2O2
Molecular Weight362.78 g/mol
Exact Mass362.10
IUPAC Name6-chloro-9-ethyl-1-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid
SMILESCCn1c2c(c3cc(Cl)ccc31)CCNC2C.O=C(O)C(F)(F)F
InChIInChI=1S/C14H17ClN2.C2HF3O2/c1-3-17-13-5-4-10(15)8-12(13)11-6-7-16-9(2)14(11)17;3-2(4,5)1(6)7/h4-5,8-9,16H,3,6-7H2,1-2H3;(H,6,7)
InChIKeyXJBLQBTXUHFIMZ-UHFFFAOYSA-N
XLogP4.15
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.78
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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1-(3,6-Dichlorocarbazol-9-yl)-3-[(methylpropyl)amino]propan-2-ol
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5-Chloro-1,2-dimethyl-3-(1,2,3,6-tetrahydropyridin-4-yl)indole
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3-Amino-1-(6-chloro-1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one
CID 46224838
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
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
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Frequently Asked Questions

What is the IUPAC name of 6-chloro-9-ethyl-1-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-chloro-9-ethyl-1-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid (CID 162673084) is 6-chloro-9-ethyl-1-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-chloro-9-ethyl-1-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-chloro-9-ethyl-1-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid is CCn1c2c(c3cc(Cl)ccc31)CCNC2C.O=C(O)C(F)(F)F.
What is the InChIKey of 6-chloro-9-ethyl-1-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid?
The InChIKey is XJBLQBTXUHFIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2.C2HF3O2/c1-3-17-13-5-4-10(15)8-12(13)11-6-7-16-9(2)14(11)17;3-2(4,5)1(6)7/h4-5,8-9,16H,3,6-7H2,1-2H3;(H,6,7).
What are the key properties of 6-chloro-9-ethyl-1-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid?
6-chloro-9-ethyl-1-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid has a molecular weight of 362.78 g/mol, XLogP of 4.15, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-9-ethyl-1-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162673084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).