9-[(4-bromophenyl)methyl]-6-butyl-3,4-dihydro-2H-pyrido[3,4-b]indol-1-one

C22H23BrN2O — CID 91603662

IUPAC9-[(4-bromophenyl)methyl]-6-butyl-3,4-dihydro-2H-pyrido[3,4-b]indol-1-one
SMILESCCCCc1ccc2c(c1)c1c(n2Cc2ccc(Br)cc2)C(=O)NCC1
InChIInChI=1S/C22H23BrN2O/c1-2-3-4-15-7-10-20-19(13-15)18-11-12-24-22(26)21(18)25(20)14-16-5-8-17(23)9-6-16/h5-10,13H,2-4,11-12,14H2,1H3,(H,24,26)
InChIKeyYIURDVXVDFBMAH-UHFFFAOYSA-N
MW411.34 g/mol
LogP5.08
Rot. Bonds5

About 9-[(4-bromophenyl)methyl]-6-butyl-3,4-dihydro-2H-pyrido[3,4-b]indol-1-one

9-[(4-bromophenyl)methyl]-6-butyl-3,4-dihydro-2H-pyrido[3,4-b]indol-1-one (PubChem CID 91603662) has the molecular formula C22H23BrN2O and a molecular weight of 411.34 g/mol. Its IUPAC name is 9-[(4-bromophenyl)methyl]-6-butyl-3,4-dihydro-2H-pyrido[3,4-b]indol-1-one.

Molecular Properties

Compound Name9-[(4-bromophenyl)methyl]-6-butyl-3,4-dihydro-2H-pyrido[3,4-b]indol-1-one
PubChem CID91603662
Molecular FormulaC22H23BrN2O
Molecular Weight411.34 g/mol
Exact Mass410.10
IUPAC Name9-[(4-bromophenyl)methyl]-6-butyl-3,4-dihydro-2H-pyrido[3,4-b]indol-1-one
SMILESCCCCc1ccc2c(c1)c1c(n2Cc2ccc(Br)cc2)C(=O)NCC1
InChIInChI=1S/C22H23BrN2O/c1-2-3-4-15-7-10-20-19(13-15)18-11-12-24-22(26)21(18)25(20)14-16-5-8-17(23)9-6-16/h5-10,13H,2-4,11-12,14H2,1H3,(H,24,26)
InChIKeyYIURDVXVDFBMAH-UHFFFAOYSA-N
XLogP5.08
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.34
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 9-[(4-bromophenyl)methyl]-6-butyl-3,4-dihydro-2H-pyrido[3,4-b]indol-1-one?
The IUPAC name of 9-[(4-bromophenyl)methyl]-6-butyl-3,4-dihydro-2H-pyrido[3,4-b]indol-1-one (CID 91603662) is 9-[(4-bromophenyl)methyl]-6-butyl-3,4-dihydro-2H-pyrido[3,4-b]indol-1-one.
What is the SMILES notation for 9-[(4-bromophenyl)methyl]-6-butyl-3,4-dihydro-2H-pyrido[3,4-b]indol-1-one?
The canonical SMILES for 9-[(4-bromophenyl)methyl]-6-butyl-3,4-dihydro-2H-pyrido[3,4-b]indol-1-one is CCCCc1ccc2c(c1)c1c(n2Cc2ccc(Br)cc2)C(=O)NCC1.
What is the InChIKey of 9-[(4-bromophenyl)methyl]-6-butyl-3,4-dihydro-2H-pyrido[3,4-b]indol-1-one?
The InChIKey is YIURDVXVDFBMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN2O/c1-2-3-4-15-7-10-20-19(13-15)18-11-12-24-22(26)21(18)25(20)14-16-5-8-17(23)9-6-16/h5-10,13H,2-4,11-12,14H2,1H3,(H,24,26).
What are the key properties of 9-[(4-bromophenyl)methyl]-6-butyl-3,4-dihydro-2H-pyrido[3,4-b]indol-1-one?
9-[(4-bromophenyl)methyl]-6-butyl-3,4-dihydro-2H-pyrido[3,4-b]indol-1-one has a molecular weight of 411.34 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4-bromophenyl)methyl]-6-butyl-3,4-dihydro-2H-pyrido[3,4-b]indol-1-one is sourced from PubChem (CID 91603662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).