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

C17H14BrFN2 — CID 3933810

IUPAC1-(3-bromophenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESFc1ccc2[nH]c3c(c2c1)CCNC3c1cccc(Br)c1
InChIInChI=1S/C17H14BrFN2/c18-11-3-1-2-10(8-11)16-17-13(6-7-20-16)14-9-12(19)4-5-15(14)21-17/h1-5,8-9,16,20-21H,6-7H2
InChIKeyIKFNGXXSKRIKEK-UHFFFAOYSA-N
MW345.22 g/mol
LogP4.30
Rot. Bonds1

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

1-(3-bromophenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 3933810) has the molecular formula C17H14BrFN2 and a molecular weight of 345.22 g/mol. Its IUPAC name is 1-(3-bromophenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name1-(3-bromophenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID3933810
Molecular FormulaC17H14BrFN2
Molecular Weight345.22 g/mol
Exact Mass344.03
IUPAC Name1-(3-bromophenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESFc1ccc2[nH]c3c(c2c1)CCNC3c1cccc(Br)c1
InChIInChI=1S/C17H14BrFN2/c18-11-3-1-2-10(8-11)16-17-13(6-7-20-16)14-9-12(19)4-5-15(14)21-17/h1-5,8-9,16,20-21H,6-7H2
InChIKeyIKFNGXXSKRIKEK-UHFFFAOYSA-N
XLogP4.30
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.22
LogP ≤ 54.30
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-(3-bromophenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of 1-(3-bromophenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 3933810) is 1-(3-bromophenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for 1-(3-bromophenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for 1-(3-bromophenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is Fc1ccc2[nH]c3c(c2c1)CCNC3c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is IKFNGXXSKRIKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrFN2/c18-11-3-1-2-10(8-11)16-17-13(6-7-20-16)14-9-12(19)4-5-15(14)21-17/h1-5,8-9,16,20-21H,6-7H2.
What are the key properties of 1-(3-bromophenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
1-(3-bromophenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 345.22 g/mol, XLogP of 4.30, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 3933810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).