6-bromo-2-[(4-chlorophenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole

C18H16BrClN2 — CID 71676847

IUPAC6-bromo-2-[(4-chlorophenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESClc1ccc(CN2CCc3c([nH]c4ccc(Br)cc34)C2)cc1
InChIInChI=1S/C18H16BrClN2/c19-13-3-6-17-16(9-13)15-7-8-22(11-18(15)21-17)10-12-1-4-14(20)5-2-12/h1-6,9,21H,7-8,10-11H2
InChIKeyFXEPMSWIQBSUGK-UHFFFAOYSA-N
MW375.70 g/mol
LogP5.14
Rot. Bonds2

About 6-bromo-2-[(4-chlorophenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole

6-bromo-2-[(4-chlorophenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 71676847) has the molecular formula C18H16BrClN2 and a molecular weight of 375.70 g/mol. Its IUPAC name is 6-bromo-2-[(4-chlorophenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name6-bromo-2-[(4-chlorophenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID71676847
Molecular FormulaC18H16BrClN2
Molecular Weight375.70 g/mol
Exact Mass374.02
IUPAC Name6-bromo-2-[(4-chlorophenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESClc1ccc(CN2CCc3c([nH]c4ccc(Br)cc34)C2)cc1
InChIInChI=1S/C18H16BrClN2/c19-13-3-6-17-16(9-13)15-7-8-22(11-18(15)21-17)10-12-1-4-14(20)5-2-12/h1-6,9,21H,7-8,10-11H2
InChIKeyFXEPMSWIQBSUGK-UHFFFAOYSA-N
XLogP5.14
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.70
LogP ≤ 55.14
H-Bond Donors ≤ 51
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-bromo-2-[(4-chlorophenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 6-bromo-2-[(4-chlorophenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 71676847) is 6-bromo-2-[(4-chlorophenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 6-bromo-2-[(4-chlorophenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 6-bromo-2-[(4-chlorophenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole is Clc1ccc(CN2CCc3c([nH]c4ccc(Br)cc34)C2)cc1.
What is the InChIKey of 6-bromo-2-[(4-chlorophenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is FXEPMSWIQBSUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrClN2/c19-13-3-6-17-16(9-13)15-7-8-22(11-18(15)21-17)10-12-1-4-14(20)5-2-12/h1-6,9,21H,7-8,10-11H2.
What are the key properties of 6-bromo-2-[(4-chlorophenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
6-bromo-2-[(4-chlorophenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 375.70 g/mol, XLogP of 5.14, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[(4-chlorophenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 71676847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).