3-[[2-(3,4-diethoxyphenyl)ethylamino]methyl]-1-ethyl-6-methylindole-2-carboxylic acid

C25H32N2O4 — CID 53208813

IUPAC3-[[2-(3,4-diethoxyphenyl)ethylamino]methyl]-1-ethyl-6-methylindole-2-carboxylic acid
SMILESCCOc1ccc(CCNCc2c(C(=O)O)n(CC)c3cc(C)ccc23)cc1OCC
InChIInChI=1S/C25H32N2O4/c1-5-27-21-14-17(4)8-10-19(21)20(24(27)25(28)29)16-26-13-12-18-9-11-22(30-6-2)23(15-18)31-7-3/h8-11,14-15,26H,5-7,12-13,16H2,1-4H3,(H,28,29)
InChIKeyWLASZSZFCSMBKV-UHFFFAOYSA-N
MW424.54 g/mol
LogP4.80
Rot. Bonds11

About 3-[[2-(3,4-diethoxyphenyl)ethylamino]methyl]-1-ethyl-6-methylindole-2-carboxylic acid

3-[[2-(3,4-diethoxyphenyl)ethylamino]methyl]-1-ethyl-6-methylindole-2-carboxylic acid (PubChem CID 53208813) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is 3-[[2-(3,4-diethoxyphenyl)ethylamino]methyl]-1-ethyl-6-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name3-[[2-(3,4-diethoxyphenyl)ethylamino]methyl]-1-ethyl-6-methylindole-2-carboxylic acid
PubChem CID53208813
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Name3-[[2-(3,4-diethoxyphenyl)ethylamino]methyl]-1-ethyl-6-methylindole-2-carboxylic acid
SMILESCCOc1ccc(CCNCc2c(C(=O)O)n(CC)c3cc(C)ccc23)cc1OCC
InChIInChI=1S/C25H32N2O4/c1-5-27-21-14-17(4)8-10-19(21)20(24(27)25(28)29)16-26-13-12-18-9-11-22(30-6-2)23(15-18)31-7-3/h8-11,14-15,26H,5-7,12-13,16H2,1-4H3,(H,28,29)
InChIKeyWLASZSZFCSMBKV-UHFFFAOYSA-N
XLogP4.80
TPSA72.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(benzylamino)methyl]-1-ethyl-6-methylindole-2-carboxylic acid
CID 53208799
3-[[2-(4-chlorophenyl)ethylamino]methyl]-1-[(4-methoxyphenyl)methyl]-6-methylindole-2-carboxylic acid
CID 53209181
3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-ethyl-6-methylindole-2-carboxylic acid
CID 53208807
3-[[2-(4-ethoxyphenyl)ethylamino]methyl]-6-methoxy-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid
CID 53208461
3-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-6-methoxy-1-methylindole-2-carboxylic acid
CID 53208702
3-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-1-[(4-methoxyphenyl)methyl]indole-2-carboxylic acid
CID 53208361
6-methyl-1-[(2-methylphenyl)methyl]-3-[[2-(2,3,4-trimethoxyphenyl)ethylamino]methyl]indole-2-carboxylic acid
CID 53209104
5-chloro-N-[2-(3,4-diethoxyphenyl)ethyl]-1-ethyl-3-methylindole-2-carboxamide
CID 110497706
N-[2-(3,4-diethoxyphenyl)ethyl]-N'-[(4-methylphenyl)methyl]oxamide
CID 108518152
6-methyl-1-[(4-methylphenyl)methyl]-3-[[(4-methylsulfanylphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208880
3-[[2-(cyclohexen-1-yl)ethylamino]methyl]-1-[(3-fluorophenyl)methyl]-6-methylindole-2-carboxylic acid
CID 53209163
6-methyl-1-[(2-methylphenyl)methyl]-3-[[(3,4,5-trimethoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53209095

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3,4-diethoxyphenyl)ethylamino]methyl]-1-ethyl-6-methylindole-2-carboxylic acid?
The IUPAC name of 3-[[2-(3,4-diethoxyphenyl)ethylamino]methyl]-1-ethyl-6-methylindole-2-carboxylic acid (CID 53208813) is 3-[[2-(3,4-diethoxyphenyl)ethylamino]methyl]-1-ethyl-6-methylindole-2-carboxylic acid.
What is the SMILES notation for 3-[[2-(3,4-diethoxyphenyl)ethylamino]methyl]-1-ethyl-6-methylindole-2-carboxylic acid?
The canonical SMILES for 3-[[2-(3,4-diethoxyphenyl)ethylamino]methyl]-1-ethyl-6-methylindole-2-carboxylic acid is CCOc1ccc(CCNCc2c(C(=O)O)n(CC)c3cc(C)ccc23)cc1OCC.
What is the InChIKey of 3-[[2-(3,4-diethoxyphenyl)ethylamino]methyl]-1-ethyl-6-methylindole-2-carboxylic acid?
The InChIKey is WLASZSZFCSMBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-5-27-21-14-17(4)8-10-19(21)20(24(27)25(28)29)16-26-13-12-18-9-11-22(30-6-2)23(15-18)31-7-3/h8-11,14-15,26H,5-7,12-13,16H2,1-4H3,(H,28,29).
What are the key properties of 3-[[2-(3,4-diethoxyphenyl)ethylamino]methyl]-1-ethyl-6-methylindole-2-carboxylic acid?
3-[[2-(3,4-diethoxyphenyl)ethylamino]methyl]-1-ethyl-6-methylindole-2-carboxylic acid has a molecular weight of 424.54 g/mol, XLogP of 4.80, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3,4-diethoxyphenyl)ethylamino]methyl]-1-ethyl-6-methylindole-2-carboxylic acid is sourced from PubChem (CID 53208813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).