6-chloro-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C18H14ClF3N2 — CID 3677590

IUPAC6-chloro-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESFC(F)(F)c1cccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)c1
InChIInChI=1S/C18H14ClF3N2/c19-12-4-5-15-14(9-12)13-6-7-23-16(17(13)24-15)10-2-1-3-11(8-10)18(20,21)22/h1-5,8-9,16,23-24H,6-7H2
InChIKeyORDNCSXBSOBIEG-UHFFFAOYSA-N
MW350.77 g/mol
LogP5.08
Rot. Bonds1

About 6-chloro-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

6-chloro-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 3677590) has the molecular formula C18H14ClF3N2 and a molecular weight of 350.77 g/mol. Its IUPAC name is 6-chloro-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name6-chloro-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID3677590
Molecular FormulaC18H14ClF3N2
Molecular Weight350.77 g/mol
Exact Mass350.08
IUPAC Name6-chloro-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESFC(F)(F)c1cccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)c1
InChIInChI=1S/C18H14ClF3N2/c19-12-4-5-15-14(9-12)13-6-7-23-16(17(13)24-15)10-2-1-3-11(8-10)18(20,21)22/h1-5,8-9,16,23-24H,6-7H2
InChIKeyORDNCSXBSOBIEG-UHFFFAOYSA-N
XLogP5.08
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.77
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-chloro-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of 6-chloro-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 3677590) is 6-chloro-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for 6-chloro-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for 6-chloro-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is FC(F)(F)c1cccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)c1.
What is the InChIKey of 6-chloro-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is ORDNCSXBSOBIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N2/c19-12-4-5-15-14(9-12)13-6-7-23-16(17(13)24-15)10-2-1-3-11(8-10)18(20,21)22/h1-5,8-9,16,23-24H,6-7H2.
What are the key properties of 6-chloro-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
6-chloro-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 350.77 g/mol, XLogP of 5.08, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 3677590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).