1,6-dimethyl-3-[[2-(2-methylphenyl)ethylamino]methyl]indole-2-carboxylic acid

C21H24N2O2 — CID 53208792

IUPAC1,6-dimethyl-3-[[2-(2-methylphenyl)ethylamino]methyl]indole-2-carboxylic acid
SMILESCc1ccc2c(CNCCc3ccccc3C)c(C(=O)O)n(C)c2c1
InChIInChI=1S/C21H24N2O2/c1-14-8-9-17-18(20(21(24)25)23(3)19(17)12-14)13-22-11-10-16-7-5-4-6-15(16)2/h4-9,12,22H,10-11,13H2,1-3H3,(H,24,25)
InChIKeyQLFCAAPQPSSJRN-UHFFFAOYSA-N
MW336.44 g/mol
LogP3.83
Rot. Bonds6

About 1,6-dimethyl-3-[[2-(2-methylphenyl)ethylamino]methyl]indole-2-carboxylic acid

1,6-dimethyl-3-[[2-(2-methylphenyl)ethylamino]methyl]indole-2-carboxylic acid (PubChem CID 53208792) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 1,6-dimethyl-3-[[2-(2-methylphenyl)ethylamino]methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name1,6-dimethyl-3-[[2-(2-methylphenyl)ethylamino]methyl]indole-2-carboxylic acid
PubChem CID53208792
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name1,6-dimethyl-3-[[2-(2-methylphenyl)ethylamino]methyl]indole-2-carboxylic acid
SMILESCc1ccc2c(CNCCc3ccccc3C)c(C(=O)O)n(C)c2c1
InChIInChI=1S/C21H24N2O2/c1-14-8-9-17-18(20(21(24)25)23(3)19(17)12-14)13-22-11-10-16-7-5-4-6-15(16)2/h4-9,12,22H,10-11,13H2,1-3H3,(H,24,25)
InChIKeyQLFCAAPQPSSJRN-UHFFFAOYSA-N
XLogP3.83
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,6-dimethyl-3-[[2-(2-methylphenyl)ethylamino]methyl]indole-2-carboxylic 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

6-methyl-1-[(2-methylphenyl)methyl]-3-[[2-(2,3,4-trimethoxyphenyl)ethylamino]methyl]indole-2-carboxylic acid
CID 53209104
3-[[2-(2,5-dimethoxyphenyl)ethylamino]methyl]-6-methyl-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid
CID 53209105
6-methyl-1-[(4-methylphenyl)methyl]-3-[[(2-methylphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208864
1-[(2-chloro-4-fluorophenyl)methyl]-3-[[2-(2-methylphenyl)ethylamino]methyl]indole-2-carboxylic acid
CID 53209016
3-[[2-(4-chlorophenyl)ethylamino]methyl]-1-[(2-fluorophenyl)methyl]-6-methylindole-2-carboxylic acid
CID 53209111
6-methyl-1-[(2-methylphenyl)methyl]-3-[[(3,4,5-trimethoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53209095
3-[(benzylamino)methyl]-1-ethyl-6-methylindole-2-carboxylic acid
CID 53208799
3-[[2-(1H-indol-3-yl)ethylamino]methyl]-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid
CID 53207064
3-[[2-(4-chlorophenyl)ethylamino]methyl]-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid
CID 53208946
6-methoxy-1-[(2-methylphenyl)methyl]-3-(propylaminomethyl)indole-2-carboxylic acid
CID 53208445
4-methyl-2-[[2-(2-methylphenyl)ethylamino]methyl]phenol
CID 78959999
1-[(2-chlorophenyl)methyl]-3-[[2-(4-methylphenyl)ethylamino]methyl]indole-2-carboxylic acid
CID 53207221

Frequently Asked Questions

What is the IUPAC name of 1,6-dimethyl-3-[[2-(2-methylphenyl)ethylamino]methyl]indole-2-carboxylic acid?
The IUPAC name of 1,6-dimethyl-3-[[2-(2-methylphenyl)ethylamino]methyl]indole-2-carboxylic acid (CID 53208792) is 1,6-dimethyl-3-[[2-(2-methylphenyl)ethylamino]methyl]indole-2-carboxylic acid.
What is the SMILES notation for 1,6-dimethyl-3-[[2-(2-methylphenyl)ethylamino]methyl]indole-2-carboxylic acid?
The canonical SMILES for 1,6-dimethyl-3-[[2-(2-methylphenyl)ethylamino]methyl]indole-2-carboxylic acid is Cc1ccc2c(CNCCc3ccccc3C)c(C(=O)O)n(C)c2c1.
What is the InChIKey of 1,6-dimethyl-3-[[2-(2-methylphenyl)ethylamino]methyl]indole-2-carboxylic acid?
The InChIKey is QLFCAAPQPSSJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-14-8-9-17-18(20(21(24)25)23(3)19(17)12-14)13-22-11-10-16-7-5-4-6-15(16)2/h4-9,12,22H,10-11,13H2,1-3H3,(H,24,25).
What are the key properties of 1,6-dimethyl-3-[[2-(2-methylphenyl)ethylamino]methyl]indole-2-carboxylic acid?
1,6-dimethyl-3-[[2-(2-methylphenyl)ethylamino]methyl]indole-2-carboxylic acid has a molecular weight of 336.44 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dimethyl-3-[[2-(2-methylphenyl)ethylamino]methyl]indole-2-carboxylic acid is sourced from PubChem (CID 53208792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).