1-(2-chlorophenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C17H14ClFN2 — CID 5031728

IUPAC1-(2-chlorophenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESFc1ccc2[nH]c3c(c2c1)CCNC3c1ccccc1Cl
InChIInChI=1S/C17H14ClFN2/c18-14-4-2-1-3-12(14)16-17-11(7-8-20-16)13-9-10(19)5-6-15(13)21-17/h1-6,9,16,20-21H,7-8H2
InChIKeyXJERDLVISXTEDW-UHFFFAOYSA-N
MW300.76 g/mol
LogP4.20
Rot. Bonds1

About 1-(2-chlorophenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

1-(2-chlorophenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 5031728) has the molecular formula C17H14ClFN2 and a molecular weight of 300.76 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name1-(2-chlorophenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID5031728
Molecular FormulaC17H14ClFN2
Molecular Weight300.76 g/mol
Exact Mass300.08
IUPAC Name1-(2-chlorophenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESFc1ccc2[nH]c3c(c2c1)CCNC3c1ccccc1Cl
InChIInChI=1S/C17H14ClFN2/c18-14-4-2-1-3-12(14)16-17-11(7-8-20-16)13-9-10(19)5-6-15(13)21-17/h1-6,9,16,20-21H,7-8H2
InChIKeyXJERDLVISXTEDW-UHFFFAOYSA-N
XLogP4.20
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.76
LogP ≤ 54.20
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 1-(2-chlorophenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of 1-(2-chlorophenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 5031728) is 1-(2-chlorophenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for 1-(2-chlorophenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for 1-(2-chlorophenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is Fc1ccc2[nH]c3c(c2c1)CCNC3c1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is XJERDLVISXTEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN2/c18-14-4-2-1-3-12(14)16-17-11(7-8-20-16)13-9-10(19)5-6-15(13)21-17/h1-6,9,16,20-21H,7-8H2.
What are the key properties of 1-(2-chlorophenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
1-(2-chlorophenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 300.76 g/mol, XLogP of 4.20, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 5031728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).