(9-bromo-1,12b-dimethyl-7,12-dihydro-6H-indolo[2,3-a]quinolizin-3-yl)-(2-hydroxyphenyl)methanone

C24H21BrN2O2 — CID 71106085

IUPAC(9-bromo-1,12b-dimethyl-7,12-dihydro-6H-indolo[2,3-a]quinolizin-3-yl)-(2-hydroxyphenyl)methanone
SMILESCC1=CC(C(=O)c2ccccc2O)=CN2CCc3c([nH]c4ccc(Br)cc34)C12C
InChIInChI=1S/C24H21BrN2O2/c1-14-11-15(22(29)18-5-3-4-6-21(18)28)13-27-10-9-17-19-12-16(25)7-8-20(19)26-23(17)24(14,27)2/h3-8,11-13,26,28H,9-10H2,1-2H3
InChIKeyNKBSHXNENWZYRY-UHFFFAOYSA-N
MW449.35 g/mol
LogP5.44
Rot. Bonds2

About (9-bromo-1,12b-dimethyl-7,12-dihydro-6H-indolo[2,3-a]quinolizin-3-yl)-(2-hydroxyphenyl)methanone

(9-bromo-1,12b-dimethyl-7,12-dihydro-6H-indolo[2,3-a]quinolizin-3-yl)-(2-hydroxyphenyl)methanone (PubChem CID 71106085) has the molecular formula C24H21BrN2O2 and a molecular weight of 449.35 g/mol. Its IUPAC name is (9-bromo-1,12b-dimethyl-7,12-dihydro-6H-indolo[2,3-a]quinolizin-3-yl)-(2-hydroxyphenyl)methanone.

Molecular Properties

Compound Name(9-bromo-1,12b-dimethyl-7,12-dihydro-6H-indolo[2,3-a]quinolizin-3-yl)-(2-hydroxyphenyl)methanone
PubChem CID71106085
Molecular FormulaC24H21BrN2O2
Molecular Weight449.35 g/mol
Exact Mass448.08
IUPAC Name(9-bromo-1,12b-dimethyl-7,12-dihydro-6H-indolo[2,3-a]quinolizin-3-yl)-(2-hydroxyphenyl)methanone
SMILESCC1=CC(C(=O)c2ccccc2O)=CN2CCc3c([nH]c4ccc(Br)cc34)C12C
InChIInChI=1S/C24H21BrN2O2/c1-14-11-15(22(29)18-5-3-4-6-21(18)28)13-27-10-9-17-19-12-16(25)7-8-20(19)26-23(17)24(14,27)2/h3-8,11-13,26,28H,9-10H2,1-2H3
InChIKeyNKBSHXNENWZYRY-UHFFFAOYSA-N
XLogP5.44
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.35
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (9-bromo-1,12b-dimethyl-7,12-dihydro-6H-indolo[2,3-a]quinolizin-3-yl)-(2-hydroxyphenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (9-bromo-1,12b-dimethyl-7,12-dihydro-6H-indolo[2,3-a]quinolizin-3-yl)-(2-hydroxyphenyl)methanone?
The IUPAC name of (9-bromo-1,12b-dimethyl-7,12-dihydro-6H-indolo[2,3-a]quinolizin-3-yl)-(2-hydroxyphenyl)methanone (CID 71106085) is (9-bromo-1,12b-dimethyl-7,12-dihydro-6H-indolo[2,3-a]quinolizin-3-yl)-(2-hydroxyphenyl)methanone.
What is the SMILES notation for (9-bromo-1,12b-dimethyl-7,12-dihydro-6H-indolo[2,3-a]quinolizin-3-yl)-(2-hydroxyphenyl)methanone?
The canonical SMILES for (9-bromo-1,12b-dimethyl-7,12-dihydro-6H-indolo[2,3-a]quinolizin-3-yl)-(2-hydroxyphenyl)methanone is CC1=CC(C(=O)c2ccccc2O)=CN2CCc3c([nH]c4ccc(Br)cc34)C12C.
What is the InChIKey of (9-bromo-1,12b-dimethyl-7,12-dihydro-6H-indolo[2,3-a]quinolizin-3-yl)-(2-hydroxyphenyl)methanone?
The InChIKey is NKBSHXNENWZYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN2O2/c1-14-11-15(22(29)18-5-3-4-6-21(18)28)13-27-10-9-17-19-12-16(25)7-8-20(19)26-23(17)24(14,27)2/h3-8,11-13,26,28H,9-10H2,1-2H3.
What are the key properties of (9-bromo-1,12b-dimethyl-7,12-dihydro-6H-indolo[2,3-a]quinolizin-3-yl)-(2-hydroxyphenyl)methanone?
(9-bromo-1,12b-dimethyl-7,12-dihydro-6H-indolo[2,3-a]quinolizin-3-yl)-(2-hydroxyphenyl)methanone has a molecular weight of 449.35 g/mol, XLogP of 5.44, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9-bromo-1,12b-dimethyl-7,12-dihydro-6H-indolo[2,3-a]quinolizin-3-yl)-(2-hydroxyphenyl)methanone is sourced from PubChem (CID 71106085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).