3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-ethyl-6-methylindole-2-carboxylic acid

C21H22N2O4 — CID 53208807

IUPAC3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-ethyl-6-methylindole-2-carboxylic acid
SMILESCCn1c(C(=O)O)c(CNCc2ccc3c(c2)OCO3)c2ccc(C)cc21
InChIInChI=1S/C21H22N2O4/c1-3-23-17-8-13(2)4-6-15(17)16(20(23)21(24)25)11-22-10-14-5-7-18-19(9-14)27-12-26-18/h4-9,22H,3,10-12H2,1-2H3,(H,24,25)
InChIKeyNHSWFMRPFRBQBN-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.69
Rot. Bonds6

About 3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-ethyl-6-methylindole-2-carboxylic acid

3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-ethyl-6-methylindole-2-carboxylic acid (PubChem CID 53208807) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-ethyl-6-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-ethyl-6-methylindole-2-carboxylic acid
PubChem CID53208807
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-ethyl-6-methylindole-2-carboxylic acid
SMILESCCn1c(C(=O)O)c(CNCc2ccc3c(c2)OCO3)c2ccc(C)cc21
InChIInChI=1S/C21H22N2O4/c1-3-23-17-8-13(2)4-6-15(17)16(20(23)21(24)25)11-22-10-14-5-7-18-19(9-14)27-12-26-18/h4-9,22H,3,10-12H2,1-2H3,(H,24,25)
InChIKeyNHSWFMRPFRBQBN-UHFFFAOYSA-N
XLogP3.69
TPSA72.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-ethyl-6-methylindole-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

3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-benzyl-6-methylindole-2-carboxylic acid
CID 53208829
3-[(benzylamino)methyl]-1-ethyl-6-methylindole-2-carboxylic acid
CID 53208799
3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-[(2-chloro-4-fluorophenyl)methyl]indole-2-carboxylic acid
CID 53207321
6-methyl-1-[(4-methylphenyl)methyl]-3-[[(2-methylphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208864
6-methyl-1-[(4-methylphenyl)methyl]-3-[[(4-methylsulfanylphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208880
3-[[2-(3,4-diethoxyphenyl)ethylamino]methyl]-1-ethyl-6-methylindole-2-carboxylic acid
CID 53208813
4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20891461
1-[(3-fluorophenyl)methyl]-3-[[(4-fluorophenyl)methylamino]methyl]-6-methylindole-2-carboxylic acid
CID 53209158
N-(1,3-benzodioxol-5-ylmethyl)-1-(9-ethylcarbazol-3-yl)methanamine;hydrochloride
CID 17331042
6-methyl-1-[(2-methylphenyl)methyl]-3-[[(3,4,5-trimethoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53209095
N-(1,3-benzodioxol-5-ylmethyl)-2,6-dimethylquinoline-4-carboxamide
CID 18076214
2-[(1,3-benzodioxol-5-ylmethylamino)methyl]benzoic acid
CID 17157857

Frequently Asked Questions

What is the IUPAC name of 3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-ethyl-6-methylindole-2-carboxylic acid?
The IUPAC name of 3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-ethyl-6-methylindole-2-carboxylic acid (CID 53208807) is 3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-ethyl-6-methylindole-2-carboxylic acid.
What is the SMILES notation for 3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-ethyl-6-methylindole-2-carboxylic acid?
The canonical SMILES for 3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-ethyl-6-methylindole-2-carboxylic acid is CCn1c(C(=O)O)c(CNCc2ccc3c(c2)OCO3)c2ccc(C)cc21.
What is the InChIKey of 3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-ethyl-6-methylindole-2-carboxylic acid?
The InChIKey is NHSWFMRPFRBQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-3-23-17-8-13(2)4-6-15(17)16(20(23)21(24)25)11-22-10-14-5-7-18-19(9-14)27-12-26-18/h4-9,22H,3,10-12H2,1-2H3,(H,24,25).
What are the key properties of 3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-ethyl-6-methylindole-2-carboxylic acid?
3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-ethyl-6-methylindole-2-carboxylic acid has a molecular weight of 366.42 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-ethyl-6-methylindole-2-carboxylic acid is sourced from PubChem (CID 53208807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).