2-methyl-4-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)isoquinolin-1-one

C22H19N3O2 — CID 46981603

IUPAC2-methyl-4-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)isoquinolin-1-one
SMILESCn1cc(C(=O)N2CCc3[nH]c4ccccc4c3C2)c2ccccc2c1=O
InChIInChI=1S/C22H19N3O2/c1-24-12-18(14-6-2-3-8-16(14)21(24)26)22(27)25-11-10-20-17(13-25)15-7-4-5-9-19(15)23-20/h2-9,12,23H,10-11,13H2,1H3
InChIKeyJENJVGNLPYCRHW-UHFFFAOYSA-N
MW357.41 g/mol
LogP3.22
Rot. Bonds1

About 2-methyl-4-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)isoquinolin-1-one

2-methyl-4-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)isoquinolin-1-one (PubChem CID 46981603) has the molecular formula C22H19N3O2 and a molecular weight of 357.41 g/mol. Its IUPAC name is 2-methyl-4-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)isoquinolin-1-one.

Molecular Properties

Compound Name2-methyl-4-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)isoquinolin-1-one
PubChem CID46981603
Molecular FormulaC22H19N3O2
Molecular Weight357.41 g/mol
Exact Mass357.15
IUPAC Name2-methyl-4-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)isoquinolin-1-one
SMILESCn1cc(C(=O)N2CCc3[nH]c4ccccc4c3C2)c2ccccc2c1=O
InChIInChI=1S/C22H19N3O2/c1-24-12-18(14-6-2-3-8-16(14)21(24)26)22(27)25-11-10-20-17(13-25)15-7-4-5-9-19(15)23-20/h2-9,12,23H,10-11,13H2,1H3
InChIKeyJENJVGNLPYCRHW-UHFFFAOYSA-N
XLogP3.22
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

(2,3-dimethoxyphenyl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 17464183
(2-chlorofuran-3-yl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 106686229
(1-methylindol-3-yl)-[8-(trifluoromethoxy)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]methanone
CID 56762839
[4-(1-hydroxyethyl)phenyl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 172895192
methyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 23883966
1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl-(3,4,5-trifluorophenyl)methanone
CID 141122656
(2-methylphenyl)-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)methanone
CID 84582659
(2-methoxy-5-nitrophenyl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 18138743
1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl-(2,4,6-trifluorophenyl)methanone
CID 141122655
2-amino-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 60718919
[4-[hydroxy(oxido)amino]phenyl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 163134298
(5-bromofuran-2-yl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 42535435

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)isoquinolin-1-one?
The IUPAC name of 2-methyl-4-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)isoquinolin-1-one (CID 46981603) is 2-methyl-4-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)isoquinolin-1-one.
What is the SMILES notation for 2-methyl-4-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)isoquinolin-1-one?
The canonical SMILES for 2-methyl-4-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)isoquinolin-1-one is Cn1cc(C(=O)N2CCc3[nH]c4ccccc4c3C2)c2ccccc2c1=O.
What is the InChIKey of 2-methyl-4-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)isoquinolin-1-one?
The InChIKey is JENJVGNLPYCRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2/c1-24-12-18(14-6-2-3-8-16(14)21(24)26)22(27)25-11-10-20-17(13-25)15-7-4-5-9-19(15)23-20/h2-9,12,23H,10-11,13H2,1H3.
What are the key properties of 2-methyl-4-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)isoquinolin-1-one?
2-methyl-4-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)isoquinolin-1-one has a molecular weight of 357.41 g/mol, XLogP of 3.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)isoquinolin-1-one is sourced from PubChem (CID 46981603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).