1,2-dibenzyl-9-[(4-fluorophenyl)methyl]-1H-pyrido[3,4-b]indole

C32H27FN2 — CID 160648476

IUPAC1,2-dibenzyl-9-[(4-fluorophenyl)methyl]-1H-pyrido[3,4-b]indole
SMILESFc1ccc(Cn2c3c(c4ccccc42)C=CN(Cc2ccccc2)C3Cc2ccccc2)cc1
InChIInChI=1S/C32H27FN2/c33-27-17-15-26(16-18-27)23-35-30-14-8-7-13-28(30)29-19-20-34(22-25-11-5-2-6-12-25)31(32(29)35)21-24-9-3-1-4-10-24/h1-20,31H,21-23H2
InChIKeyRKCIACPDZQAWIB-UHFFFAOYSA-N
MW458.58 g/mol
LogP7.60
Rot. Bonds6

About 1,2-dibenzyl-9-[(4-fluorophenyl)methyl]-1H-pyrido[3,4-b]indole

1,2-dibenzyl-9-[(4-fluorophenyl)methyl]-1H-pyrido[3,4-b]indole (PubChem CID 160648476) has the molecular formula C32H27FN2 and a molecular weight of 458.58 g/mol. Its IUPAC name is 1,2-dibenzyl-9-[(4-fluorophenyl)methyl]-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name1,2-dibenzyl-9-[(4-fluorophenyl)methyl]-1H-pyrido[3,4-b]indole
PubChem CID160648476
Molecular FormulaC32H27FN2
Molecular Weight458.58 g/mol
Exact Mass458.22
IUPAC Name1,2-dibenzyl-9-[(4-fluorophenyl)methyl]-1H-pyrido[3,4-b]indole
SMILESFc1ccc(Cn2c3c(c4ccccc42)C=CN(Cc2ccccc2)C3Cc2ccccc2)cc1
InChIInChI=1S/C32H27FN2/c33-27-17-15-26(16-18-27)23-35-30-14-8-7-13-28(30)29-19-20-34(22-25-11-5-2-6-12-25)31(32(29)35)21-24-9-3-1-4-10-24/h1-20,31H,21-23H2
InChIKeyRKCIACPDZQAWIB-UHFFFAOYSA-N
XLogP7.60
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.58
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-benzyl-1-[(4-fluorophenyl)methyl]benzimidazole
CID 709541
2,9-dibenzyl-1H-pyrido[3,4-b]indole;hydrobromide
CID 67320764
9-[(4-fluorophenyl)methyl]carbazole-4-carboxylic acid
CID 174930142
1-[(4-fluorophenyl)methyl]-3-hydroxyquinazoline-2,4-dione
CID 52936428
9-[(4-chlorophenyl)methyl]carbazole
CID 15206746
1-benzyl-3-nitrosoindol-2-ol;5-fluoro-1-[(4-fluorophenyl)methyl]-3-nitrosoindol-2-ol
CID 161156786
[2-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]indol-3-yl]-phenylmethanone
CID 138971434
1-benzyl-2-(4-fluorophenyl)benzimidazole
CID 19243195
1-[(4-fluorophenyl)methyl]-2-methylindole
CID 3272016
9-[(4-fluorophenyl)methyl]-N-[9-[(4-fluorophenyl)methyl]carbazol-3-yl]-N-(4-phenylphenyl)carbazol-3-amine
CID 59760482
4-chloro-1-[(4-fluorophenyl)methyl]-2-oxoquinoline-3-carbonitrile
CID 21081957
9-benzyl-1-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole
CID 91115191

Frequently Asked Questions

What is the IUPAC name of 1,2-dibenzyl-9-[(4-fluorophenyl)methyl]-1H-pyrido[3,4-b]indole?
The IUPAC name of 1,2-dibenzyl-9-[(4-fluorophenyl)methyl]-1H-pyrido[3,4-b]indole (CID 160648476) is 1,2-dibenzyl-9-[(4-fluorophenyl)methyl]-1H-pyrido[3,4-b]indole.
What is the SMILES notation for 1,2-dibenzyl-9-[(4-fluorophenyl)methyl]-1H-pyrido[3,4-b]indole?
The canonical SMILES for 1,2-dibenzyl-9-[(4-fluorophenyl)methyl]-1H-pyrido[3,4-b]indole is Fc1ccc(Cn2c3c(c4ccccc42)C=CN(Cc2ccccc2)C3Cc2ccccc2)cc1.
What is the InChIKey of 1,2-dibenzyl-9-[(4-fluorophenyl)methyl]-1H-pyrido[3,4-b]indole?
The InChIKey is RKCIACPDZQAWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27FN2/c33-27-17-15-26(16-18-27)23-35-30-14-8-7-13-28(30)29-19-20-34(22-25-11-5-2-6-12-25)31(32(29)35)21-24-9-3-1-4-10-24/h1-20,31H,21-23H2.
What are the key properties of 1,2-dibenzyl-9-[(4-fluorophenyl)methyl]-1H-pyrido[3,4-b]indole?
1,2-dibenzyl-9-[(4-fluorophenyl)methyl]-1H-pyrido[3,4-b]indole has a molecular weight of 458.58 g/mol, XLogP of 7.60, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dibenzyl-9-[(4-fluorophenyl)methyl]-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 160648476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).