2-methyl-4-[1-(2-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]phthalazin-1-one

C28H24N4O2 — CID 45169883

IUPAC2-methyl-4-[1-(2-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]phthalazin-1-one
SMILESCc1ccccc1C1c2[nH]c3ccccc3c2CCN1C(=O)c1nn(C)c(=O)c2ccccc12
InChIInChI=1S/C28H24N4O2/c1-17-9-3-4-10-18(17)26-24-21(19-11-7-8-14-23(19)29-24)15-16-32(26)28(34)25-20-12-5-6-13-22(20)27(33)31(2)30-25/h3-14,26,29H,15-16H2,1-2H3
InChIKeyIKGMQOVBWGLAJS-UHFFFAOYSA-N
MW448.53 g/mol
LogP4.51
Rot. Bonds2

About 2-methyl-4-[1-(2-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]phthalazin-1-one

2-methyl-4-[1-(2-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]phthalazin-1-one (PubChem CID 45169883) has the molecular formula C28H24N4O2 and a molecular weight of 448.53 g/mol. Its IUPAC name is 2-methyl-4-[1-(2-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]phthalazin-1-one.

Molecular Properties

Compound Name2-methyl-4-[1-(2-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]phthalazin-1-one
PubChem CID45169883
Molecular FormulaC28H24N4O2
Molecular Weight448.53 g/mol
Exact Mass448.19
IUPAC Name2-methyl-4-[1-(2-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]phthalazin-1-one
SMILESCc1ccccc1C1c2[nH]c3ccccc3c2CCN1C(=O)c1nn(C)c(=O)c2ccccc12
InChIInChI=1S/C28H24N4O2/c1-17-9-3-4-10-18(17)26-24-21(19-11-7-8-14-23(19)29-24)15-16-32(26)28(34)25-20-12-5-6-13-22(20)27(33)31(2)30-25/h3-14,26,29H,15-16H2,1-2H3
InChIKeyIKGMQOVBWGLAJS-UHFFFAOYSA-N
XLogP4.51
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-oxo-N-[(1R)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]phthalazine-1-carboxamide
CID 99755073
[1-(2,3-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2,5-dimethylpyrazol-3-yl)methanone
CID 45190684
(4-methylphenyl)-[(1R)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 40544446
(2-methylphenyl)-[(1S)-1-(3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 92502304
[1-(2-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(6-methyl-2-pyridinyl)methanone
CID 45196114
[1-(1H-indol-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyridin-4-ylmethanone
CID 141136735
1-[4-[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]thiophen-2-yl]ethanone
CID 45239960
[(1R)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
CID 92730385
(5-methyl-2-phenyl-1H-imidazol-4-yl)-(1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 45213596
(4-chlorophenyl)-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 5213345
[4-(dimethylamino)phenyl]-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 25217359
[1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
CID 46359950

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[1-(2-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]phthalazin-1-one?
The IUPAC name of 2-methyl-4-[1-(2-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]phthalazin-1-one (CID 45169883) is 2-methyl-4-[1-(2-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]phthalazin-1-one.
What is the SMILES notation for 2-methyl-4-[1-(2-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]phthalazin-1-one?
The canonical SMILES for 2-methyl-4-[1-(2-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]phthalazin-1-one is Cc1ccccc1C1c2[nH]c3ccccc3c2CCN1C(=O)c1nn(C)c(=O)c2ccccc12.
What is the InChIKey of 2-methyl-4-[1-(2-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]phthalazin-1-one?
The InChIKey is IKGMQOVBWGLAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O2/c1-17-9-3-4-10-18(17)26-24-21(19-11-7-8-14-23(19)29-24)15-16-32(26)28(34)25-20-12-5-6-13-22(20)27(33)31(2)30-25/h3-14,26,29H,15-16H2,1-2H3.
What are the key properties of 2-methyl-4-[1-(2-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]phthalazin-1-one?
2-methyl-4-[1-(2-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]phthalazin-1-one has a molecular weight of 448.53 g/mol, XLogP of 4.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[1-(2-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]phthalazin-1-one is sourced from PubChem (CID 45169883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).