methyl 4-[[2-(2-methylbenzoyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzoate

C28H26N2O3 — CID 175192439

IUPACmethyl 4-[[2-(2-methylbenzoyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2c3c(c4ccccc42)CCN(C(=O)c2ccccc2C)C3)cc1
InChIInChI=1S/C28H26N2O3/c1-19-7-3-4-8-22(19)27(31)29-16-15-24-23-9-5-6-10-25(23)30(26(24)18-29)17-20-11-13-21(14-12-20)28(32)33-2/h3-14H,15-18H2,1-2H3
InChIKeyDEIGUEHOEKWHCV-UHFFFAOYSA-N
MW438.53 g/mol
LogP4.98
Rot. Bonds4

About methyl 4-[[2-(2-methylbenzoyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzoate

methyl 4-[[2-(2-methylbenzoyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzoate (PubChem CID 175192439) has the molecular formula C28H26N2O3 and a molecular weight of 438.53 g/mol. Its IUPAC name is methyl 4-[[2-(2-methylbenzoyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(2-methylbenzoyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzoate
PubChem CID175192439
Molecular FormulaC28H26N2O3
Molecular Weight438.53 g/mol
Exact Mass438.19
IUPAC Namemethyl 4-[[2-(2-methylbenzoyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2c3c(c4ccccc42)CCN(C(=O)c2ccccc2C)C3)cc1
InChIInChI=1S/C28H26N2O3/c1-19-7-3-4-8-22(19)27(31)29-16-15-24-23-9-5-6-10-25(23)30(26(24)18-29)17-20-11-13-21(14-12-20)28(32)33-2/h3-14H,15-18H2,1-2H3
InChIKeyDEIGUEHOEKWHCV-UHFFFAOYSA-N
XLogP4.98
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[[2-(2-methylbenzoyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-hydroxy-4-[[2-(4-propylbenzoyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzamide
CID 162517986
9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylic acid
CID 90878202
methyl 1-methyl-6-(2-methylbenzoyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylate
CID 84581846
9-benzyl-N-(3-methylphenyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxamide
CID 18788163
(3-chloro-4-hydroxyphenyl)-[9-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone
CID 12069301
methyl 4-[(3-methylindol-1-yl)methyl]benzoate
CID 43316679
1-(5-benzyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2,2-dimethylpropan-1-one
CID 42883294
methyl 4-[[4-(2-acetylbenzoyl)-7-oxo-1,4-diazepan-1-yl]methyl]benzoate
CID 118757948
tert-butyl 9-(methoxymethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate
CID 10958059
ethyl 5-(pyridin-4-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 25019455
4-[(2-benzyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)methyl]-N-hydroxybenzamide;2,2,2-trifluoroacetic acid
CID 56950703
N-[(4-methoxyphenyl)methyl]-5-(pyridin-4-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxamide
CID 154688280

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(2-methylbenzoyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[2-(2-methylbenzoyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzoate (CID 175192439) is methyl 4-[[2-(2-methylbenzoyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-(2-methylbenzoyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-(2-methylbenzoyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzoate is COC(=O)c1ccc(Cn2c3c(c4ccccc42)CCN(C(=O)c2ccccc2C)C3)cc1.
What is the InChIKey of methyl 4-[[2-(2-methylbenzoyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzoate?
The InChIKey is DEIGUEHOEKWHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O3/c1-19-7-3-4-8-22(19)27(31)29-16-15-24-23-9-5-6-10-25(23)30(26(24)18-29)17-20-11-13-21(14-12-20)28(32)33-2/h3-14H,15-18H2,1-2H3.
What are the key properties of methyl 4-[[2-(2-methylbenzoyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzoate?
methyl 4-[[2-(2-methylbenzoyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzoate has a molecular weight of 438.53 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(2-methylbenzoyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzoate is sourced from PubChem (CID 175192439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).