4-[[2-formyl-4-(methylaminomethyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzoic acid

C22H23N3O3 — CID 145012418

IUPAC4-[[2-formyl-4-(methylaminomethyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzoic acid
SMILESCNCC1CN(C=O)Cc2c1c1ccccc1n2Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H23N3O3/c1-23-10-17-12-24(14-26)13-20-21(17)18-4-2-3-5-19(18)25(20)11-15-6-8-16(9-7-15)22(27)28/h2-9,14,17,23H,10-13H2,1H3,(H,27,28)
InChIKeyOQBIVFBBYQVBHE-UHFFFAOYSA-N
MW377.44 g/mol
LogP2.66
Rot. Bonds6

About 4-[[2-formyl-4-(methylaminomethyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzoic acid

4-[[2-formyl-4-(methylaminomethyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzoic acid (PubChem CID 145012418) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is 4-[[2-formyl-4-(methylaminomethyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-formyl-4-(methylaminomethyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzoic acid
PubChem CID145012418
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name4-[[2-formyl-4-(methylaminomethyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzoic acid
SMILESCNCC1CN(C=O)Cc2c1c1ccccc1n2Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H23N3O3/c1-23-10-17-12-24(14-26)13-20-21(17)18-4-2-3-5-19(18)25(20)11-15-6-8-16(9-7-15)22(27)28/h2-9,14,17,23H,10-13H2,1H3,(H,27,28)
InChIKeyOQBIVFBBYQVBHE-UHFFFAOYSA-N
XLogP2.66
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-[formyl(methyl)carbamoyl]-4-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzoic acid
CID 118884500
4-(9,12-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-9-ylmethyl)-N-methylbenzamide
CID 130258049
5-[(dimethylamino)methyl]-10-[[4-[(hydroxyamino)methyl]phenyl]methyl]-1,3,4,5-tetrahydroazepino[3,4-b]indole-2-carbaldehyde
CID 145012354
4-(9,12-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-9-ylmethyl)-N-hydroxybenzamide
CID 118868657
9-[[4-(hydroxycarbamoyl)phenyl]methyl]-N,N,4-trimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxamide
CID 130265690
4-[[3-[ethyl(2-oxoethyl)carbamoyl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzoic acid
CID 166835376
N-ethyl-2-formyl-5-[[4-(hydroxycarbamoyl)phenyl]methyl]-N-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-1-carboxamide
CID 137397839
4-[[2-[[acetyl(methyl)amino]methyl]-4-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]-N-hydroxybenzamide
CID 155160275
4-[(3-methyl-2-oxobenzimidazol-1-yl)methyl]benzoic acid
CID 43628513
2-formyl-N,N-dimethyl-9-[(4-methylphenyl)methyl]-7-(prop-2-enoylamino)-3,4-dihydro-1H-pyrido[3,4-b]indole-4-carboxamide
CID 166835301
4-[[14-methyl-13,15-dioxo-5-[(prop-2-enoylamino)methyl]-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl]methyl]benzoic acid
CID 118884623
1-(5-benzyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2,2-dimethylpropan-1-one
CID 42883294

Frequently Asked Questions

What is the IUPAC name of 4-[[2-formyl-4-(methylaminomethyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzoic acid?
The IUPAC name of 4-[[2-formyl-4-(methylaminomethyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzoic acid (CID 145012418) is 4-[[2-formyl-4-(methylaminomethyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-formyl-4-(methylaminomethyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[2-formyl-4-(methylaminomethyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzoic acid is CNCC1CN(C=O)Cc2c1c1ccccc1n2Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-formyl-4-(methylaminomethyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzoic acid?
The InChIKey is OQBIVFBBYQVBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-23-10-17-12-24(14-26)13-20-21(17)18-4-2-3-5-19(18)25(20)11-15-6-8-16(9-7-15)22(27)28/h2-9,14,17,23H,10-13H2,1H3,(H,27,28).
What are the key properties of 4-[[2-formyl-4-(methylaminomethyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzoic acid?
4-[[2-formyl-4-(methylaminomethyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzoic acid has a molecular weight of 377.44 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-formyl-4-(methylaminomethyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzoic acid is sourced from PubChem (CID 145012418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).