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

C23H23N3O4 — CID 118884500

IUPAC4-[[2-[formyl(methyl)carbamoyl]-4-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzoic acid
SMILESCC1CN(C(=O)N(C)C=O)Cc2c1c1ccccc1n2Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C23H23N3O4/c1-15-11-25(23(30)24(2)14-27)13-20-21(15)18-5-3-4-6-19(18)26(20)12-16-7-9-17(10-8-16)22(28)29/h3-10,14-15H,11-13H2,1-2H3,(H,28,29)
InChIKeyVWJGNHCZMGOGSG-UHFFFAOYSA-N
MW405.45 g/mol
LogP3.52
Rot. Bonds4

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

4-[[2-[formyl(methyl)carbamoyl]-4-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzoic acid (PubChem CID 118884500) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is 4-[[2-[formyl(methyl)carbamoyl]-4-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[formyl(methyl)carbamoyl]-4-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzoic acid
PubChem CID118884500
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Name4-[[2-[formyl(methyl)carbamoyl]-4-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzoic acid
SMILESCC1CN(C(=O)N(C)C=O)Cc2c1c1ccccc1n2Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C23H23N3O4/c1-15-11-25(23(30)24(2)14-27)13-20-21(15)18-5-3-4-6-19(18)26(20)12-16-7-9-17(10-8-16)22(28)29/h3-10,14-15H,11-13H2,1-2H3,(H,28,29)
InChIKeyVWJGNHCZMGOGSG-UHFFFAOYSA-N
XLogP3.52
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.52
H-Bond Donors ≤ 51
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

9-[[4-(hydroxycarbamoyl)phenyl]methyl]-N,N,4-trimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxamide
CID 130265690
4-[[2-formyl-4-(methylaminomethyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzoic acid
CID 145012418
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-(9,12-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-9-ylmethyl)-N-methylbenzamide
CID 130258049
4-[[3-[ethyl(2-oxoethyl)carbamoyl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzoic acid
CID 166835376
4-(9,12-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-9-ylmethyl)-N-hydroxybenzamide
CID 118868657
N-ethyl-2-formyl-5-[[4-(hydroxycarbamoyl)phenyl]methyl]-N-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-1-carboxamide
CID 137397839
9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylic acid
CID 90878202
1-(5-benzyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2,2-dimethylpropan-1-one
CID 42883294
4-[(3-methyl-2-oxobenzimidazol-1-yl)methyl]benzoic acid
CID 43628513
5-[(dimethylamino)methyl]-10-[[4-[(hydroxyamino)methyl]phenyl]methyl]-1,3,4,5-tetrahydroazepino[3,4-b]indole-2-carbaldehyde
CID 145012354
4-[[6-(2-methylpropyl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-17-yl]methyl]benzoic acid
CID 130238392

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[formyl(methyl)carbamoyl]-4-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzoic acid?
The IUPAC name of 4-[[2-[formyl(methyl)carbamoyl]-4-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzoic acid (CID 118884500) is 4-[[2-[formyl(methyl)carbamoyl]-4-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-[formyl(methyl)carbamoyl]-4-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[2-[formyl(methyl)carbamoyl]-4-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzoic acid is CC1CN(C(=O)N(C)C=O)Cc2c1c1ccccc1n2Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-[formyl(methyl)carbamoyl]-4-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzoic acid?
The InChIKey is VWJGNHCZMGOGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-15-11-25(23(30)24(2)14-27)13-20-21(15)18-5-3-4-6-19(18)26(20)12-16-7-9-17(10-8-16)22(28)29/h3-10,14-15H,11-13H2,1-2H3,(H,28,29).
What are the key properties of 4-[[2-[formyl(methyl)carbamoyl]-4-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzoic acid?
4-[[2-[formyl(methyl)carbamoyl]-4-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzoic acid has a molecular weight of 405.45 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[formyl(methyl)carbamoyl]-4-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzoic acid is sourced from PubChem (CID 118884500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).