4-[(1-methylpyrido[3,4-b]indol-9-yl)methyl]benzoic acid

C20H16N2O2 — CID 143936876

IUPAC4-[(1-methylpyrido[3,4-b]indol-9-yl)methyl]benzoic acid
SMILESCc1nccc2c3ccccc3n(Cc3ccc(C(=O)O)cc3)c12
InChIInChI=1S/C20H16N2O2/c1-13-19-17(10-11-21-13)16-4-2-3-5-18(16)22(19)12-14-6-8-15(9-7-14)20(23)24/h2-11H,12H2,1H3,(H,23,24)
InChIKeyDEOPQVLCHAQACP-UHFFFAOYSA-N
MW316.36 g/mol
LogP4.24
Rot. Bonds3

About 4-[(1-methylpyrido[3,4-b]indol-9-yl)methyl]benzoic acid

4-[(1-methylpyrido[3,4-b]indol-9-yl)methyl]benzoic acid (PubChem CID 143936876) has the molecular formula C20H16N2O2 and a molecular weight of 316.36 g/mol. Its IUPAC name is 4-[(1-methylpyrido[3,4-b]indol-9-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(1-methylpyrido[3,4-b]indol-9-yl)methyl]benzoic acid
PubChem CID143936876
Molecular FormulaC20H16N2O2
Molecular Weight316.36 g/mol
Exact Mass316.12
IUPAC Name4-[(1-methylpyrido[3,4-b]indol-9-yl)methyl]benzoic acid
SMILESCc1nccc2c3ccccc3n(Cc3ccc(C(=O)O)cc3)c12
InChIInChI=1S/C20H16N2O2/c1-13-19-17(10-11-21-13)16-4-2-3-5-18(16)22(19)12-14-6-8-15(9-7-14)20(23)24/h2-11H,12H2,1H3,(H,23,24)
InChIKeyDEOPQVLCHAQACP-UHFFFAOYSA-N
XLogP4.24
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

9-[(4-chlorophenyl)methyl]-1-methylpyrido[3,4-b]indole
CID 17039129
1-methyl-9-(pyridin-3-ylmethyl)pyrido[3,4-b]indole
CID 156780758
1-methyl-9-[8-(1-methylpyrido[3,4-b]indol-9-yl)octyl]pyrido[3,4-b]indole
CID 71539374
4-[(2-methylbenzimidazol-1-yl)methyl]benzoic acid
CID 6498814
1-methyl-9-(2-piperidin-1-ylethyl)pyrido[3,4-b]indole
CID 144721935
4-[(3-methyl-2-oxobenzimidazol-1-yl)methyl]benzoic acid
CID 43628513
4-[[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzoic acid
CID 142911167
4-[[3-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethylcarbazol-9-yl]methyl]benzoic acid
CID 72616854
2-(9-benzyl-1-methylcarbazol-2-yl)acetamide
CID 71397775
S-[(9-benzyl-1-methylpyrido[3,4-b]indole-3-carbonyl)amino] benzenecarbothioate
CID 171777211
4-(4-carbazol-9-ylbutoxy)benzoic acid
CID 11631838
3-methyl-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid
CID 83969302

Frequently Asked Questions

What is the IUPAC name of 4-[(1-methylpyrido[3,4-b]indol-9-yl)methyl]benzoic acid?
The IUPAC name of 4-[(1-methylpyrido[3,4-b]indol-9-yl)methyl]benzoic acid (CID 143936876) is 4-[(1-methylpyrido[3,4-b]indol-9-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(1-methylpyrido[3,4-b]indol-9-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(1-methylpyrido[3,4-b]indol-9-yl)methyl]benzoic acid is Cc1nccc2c3ccccc3n(Cc3ccc(C(=O)O)cc3)c12.
What is the InChIKey of 4-[(1-methylpyrido[3,4-b]indol-9-yl)methyl]benzoic acid?
The InChIKey is DEOPQVLCHAQACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O2/c1-13-19-17(10-11-21-13)16-4-2-3-5-18(16)22(19)12-14-6-8-15(9-7-14)20(23)24/h2-11H,12H2,1H3,(H,23,24).
What are the key properties of 4-[(1-methylpyrido[3,4-b]indol-9-yl)methyl]benzoic acid?
4-[(1-methylpyrido[3,4-b]indol-9-yl)methyl]benzoic acid has a molecular weight of 316.36 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylpyrido[3,4-b]indol-9-yl)methyl]benzoic acid is sourced from PubChem (CID 143936876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).