2-(2-benzoyl-6-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid

C21H20N2O3 — CID 11559328

IUPAC2-(2-benzoyl-6-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid
SMILESCc1cccc2c3c(n(CC(=O)O)c12)CCN(C(=O)c1ccccc1)C3
InChIInChI=1S/C21H20N2O3/c1-14-6-5-9-16-17-12-22(21(26)15-7-3-2-4-8-15)11-10-18(17)23(20(14)16)13-19(24)25/h2-9H,10-13H2,1H3,(H,24,25)
InChIKeyLWSSNAISVQXGSU-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.23
Rot. Bonds3

About 2-(2-benzoyl-6-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid

2-(2-benzoyl-6-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid (PubChem CID 11559328) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is 2-(2-benzoyl-6-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid.

Molecular Properties

Compound Name2-(2-benzoyl-6-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid
PubChem CID11559328
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name2-(2-benzoyl-6-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid
SMILESCc1cccc2c3c(n(CC(=O)O)c12)CCN(C(=O)c1ccccc1)C3
InChIInChI=1S/C21H20N2O3/c1-14-6-5-9-16-17-12-22(21(26)15-7-3-2-4-8-15)11-10-18(17)23(20(14)16)13-19(24)25/h2-9H,10-13H2,1H3,(H,24,25)
InChIKeyLWSSNAISVQXGSU-UHFFFAOYSA-N
XLogP3.23
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(2-benzoyl-6-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid 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

Setipiprant
CID 49843471
Tubastatin A
CID 49850262
3-((Acetyl-Methyl-Amino)-Methyl)-4-Amino-N-Methyl-N-(1-Methyl-1h-Indol-2-Ylmethyl)-Benzamide
CID 447018
2-[2-benzoyl-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 11689895
N-hydroxy-4-[(2-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]benzamide
CID 50898672
4-[[2-(3-amino-3-oxopropyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-N-hydroxybenzamide
CID 50898756
4-[[2-(2-amino-2-oxoethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-N-hydroxybenzamide
CID 50898841
2-(3-((1-(2,3-Difluorobenzyl)-6-oxo-1,6-dihydropyridin-3-yl)methyl)-5-fluoro-2-methyl-1H-indol-1-yl)acetic acid
CID 52919031
2-(3-((1-(2,4-difluorobenzyl)-6-oxo-1,6-dihydropyridazin-3-yl)methyl)-5-fluoro-2-methyl-1H-indol-1-yl)acetic acid
CID 52920263
2-[5-Fluoro-2-methyl-3-[[6-oxo-1-[(2,4,5-trifluorophenyl)methyl]pyridazin-3-yl]methyl]indol-1-yl]acetic acid
CID 57505195
2-[5-Fluoro-2-methyl-3-[1-oxo-2-(4,4,4-trifluorobutyl)isoquinolin-4-yl]indol-1-yl]acetic acid
CID 57505254
(2-cyclopentyl-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone
CID 11854359

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzoyl-6-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid?
The IUPAC name of 2-(2-benzoyl-6-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid (CID 11559328) is 2-(2-benzoyl-6-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid.
What is the SMILES notation for 2-(2-benzoyl-6-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid?
The canonical SMILES for 2-(2-benzoyl-6-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid is Cc1cccc2c3c(n(CC(=O)O)c12)CCN(C(=O)c1ccccc1)C3.
What is the InChIKey of 2-(2-benzoyl-6-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid?
The InChIKey is LWSSNAISVQXGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-14-6-5-9-16-17-12-22(21(26)15-7-3-2-4-8-15)11-10-18(17)23(20(14)16)13-19(24)25/h2-9H,10-13H2,1H3,(H,24,25).
What are the key properties of 2-(2-benzoyl-6-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid?
2-(2-benzoyl-6-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid has a molecular weight of 348.40 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzoyl-6-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid is sourced from PubChem (CID 11559328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).