2-acetyl-9-benzyl-4-methylpyrido[3,4-b]indol-1-one

C21H18N2O2 — CID 102516280

IUPAC2-acetyl-9-benzyl-4-methylpyrido[3,4-b]indol-1-one
SMILESCC(=O)n1cc(C)c2c3ccccc3n(Cc3ccccc3)c2c1=O
InChIInChI=1S/C21H18N2O2/c1-14-12-22(15(2)24)21(25)20-19(14)17-10-6-7-11-18(17)23(20)13-16-8-4-3-5-9-16/h3-12H,13H2,1-2H3
InChIKeyDMNBDPCMJLAULC-UHFFFAOYSA-N
MW330.39 g/mol
LogP3.97
Rot. Bonds2

About 2-acetyl-9-benzyl-4-methylpyrido[3,4-b]indol-1-one

2-acetyl-9-benzyl-4-methylpyrido[3,4-b]indol-1-one (PubChem CID 102516280) has the molecular formula C21H18N2O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is 2-acetyl-9-benzyl-4-methylpyrido[3,4-b]indol-1-one.

Molecular Properties

Compound Name2-acetyl-9-benzyl-4-methylpyrido[3,4-b]indol-1-one
PubChem CID102516280
Molecular FormulaC21H18N2O2
Molecular Weight330.39 g/mol
Exact Mass330.14
IUPAC Name2-acetyl-9-benzyl-4-methylpyrido[3,4-b]indol-1-one
SMILESCC(=O)n1cc(C)c2c3ccccc3n(Cc3ccccc3)c2c1=O
InChIInChI=1S/C21H18N2O2/c1-14-12-22(15(2)24)21(25)20-19(14)17-10-6-7-11-18(17)23(20)13-16-8-4-3-5-9-16/h3-12H,13H2,1-2H3
InChIKeyDMNBDPCMJLAULC-UHFFFAOYSA-N
XLogP3.97
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-benzyl-10-methylphenanthridin-6-one
CID 71505961
1-(5-benzylindolo[3,2-b]indol-10-yl)ethanone
CID 563323
7-benzyl-5-methoxyindolo[2,3-c]quinolin-6-one
CID 122401287
(9-benzyl-4-methyl-1-propoxycarbazol-2-yl) acetate
CID 67762157
(9-benzyl-4-methyl-1-propan-2-ylsulfanylcarbazol-2-yl) acetate
CID 67761724
methyl 2-(3-benzyl-2,4-dioxoquinazolin-1-yl)acetate
CID 154831058
(9-benzyl-4-methyl-1-methylsulfinylcarbazol-2-yl) 3-methylbutanoate
CID 54028422
9-benzyl-25-ethyl-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(17),2(10),3,5,7,11,13,15,18,20,22,24(32),26,28,30-pentadecaene
CID 118667433
1-benzyl-4-hydroxy-2-oxoquinoline-3-carboxylic acid
CID 54726736
2-(9-benzyl-1-methylcarbazol-2-yl)acetamide
CID 71397775
ethyl 1-benzyl-4-hydroxy-2-oxoquinoline-3-carboxylate
CID 54711837
propan-2-yl 2-(9-benzyl-4-methyl-1-propylsulfanylcarbazol-2-yl)acetate
CID 54026226

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-9-benzyl-4-methylpyrido[3,4-b]indol-1-one?
The IUPAC name of 2-acetyl-9-benzyl-4-methylpyrido[3,4-b]indol-1-one (CID 102516280) is 2-acetyl-9-benzyl-4-methylpyrido[3,4-b]indol-1-one.
What is the SMILES notation for 2-acetyl-9-benzyl-4-methylpyrido[3,4-b]indol-1-one?
The canonical SMILES for 2-acetyl-9-benzyl-4-methylpyrido[3,4-b]indol-1-one is CC(=O)n1cc(C)c2c3ccccc3n(Cc3ccccc3)c2c1=O.
What is the InChIKey of 2-acetyl-9-benzyl-4-methylpyrido[3,4-b]indol-1-one?
The InChIKey is DMNBDPCMJLAULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2/c1-14-12-22(15(2)24)21(25)20-19(14)17-10-6-7-11-18(17)23(20)13-16-8-4-3-5-9-16/h3-12H,13H2,1-2H3.
What are the key properties of 2-acetyl-9-benzyl-4-methylpyrido[3,4-b]indol-1-one?
2-acetyl-9-benzyl-4-methylpyrido[3,4-b]indol-1-one has a molecular weight of 330.39 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-9-benzyl-4-methylpyrido[3,4-b]indol-1-one is sourced from PubChem (CID 102516280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).