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

C26H24N2O4 — CID 53208829

IUPAC3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-benzyl-6-methylindole-2-carboxylic acid
SMILESCc1ccc2c(CNCc3ccc4c(c3)OCO4)c(C(=O)O)n(Cc3ccccc3)c2c1
InChIInChI=1S/C26H24N2O4/c1-17-7-9-20-21(14-27-13-19-8-10-23-24(12-19)32-16-31-23)25(26(29)30)28(22(20)11-17)15-18-5-3-2-4-6-18/h2-12,27H,13-16H2,1H3,(H,29,30)
InChIKeyIAJCJMLWDJNPPE-UHFFFAOYSA-N
MW428.49 g/mol
LogP4.71
Rot. Bonds7

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

3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-benzyl-6-methylindole-2-carboxylic acid (PubChem CID 53208829) has the molecular formula C26H24N2O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is 3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-benzyl-6-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-benzyl-6-methylindole-2-carboxylic acid
PubChem CID53208829
Molecular FormulaC26H24N2O4
Molecular Weight428.49 g/mol
Exact Mass428.17
IUPAC Name3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-benzyl-6-methylindole-2-carboxylic acid
SMILESCc1ccc2c(CNCc3ccc4c(c3)OCO4)c(C(=O)O)n(Cc3ccccc3)c2c1
InChIInChI=1S/C26H24N2O4/c1-17-7-9-20-21(14-27-13-19-8-10-23-24(12-19)32-16-31-23)25(26(29)30)28(22(20)11-17)15-18-5-3-2-4-6-18/h2-12,27H,13-16H2,1H3,(H,29,30)
InChIKeyIAJCJMLWDJNPPE-UHFFFAOYSA-N
XLogP4.71
TPSA72.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-ethyl-6-methylindole-2-carboxylic acid
CID 53208807
1-benzyl-3-[[(3-chlorophenyl)methylamino]methyl]-6-methylindole-2-carboxylic acid
CID 53208823
6-methyl-1-[(4-methylphenyl)methyl]-3-[[(2-methylphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208864
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-[[(4-methylsulfanylphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208880
3-[[(3-fluorophenyl)methylamino]methyl]-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid
CID 53208962
6-methyl-1-[(4-methylphenyl)methyl]-3-[(2-phenylpropylamino)methyl]indole-2-carboxylic acid
CID 53208871
4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20891461
3-[(benzylamino)methyl]-1-[(4-chlorophenyl)methyl]indole-2-carboxylic acid
CID 53207248
1-[(4-methylphenyl)methyl]-3-(propylaminomethyl)indole-2-carboxylic acid
CID 53207039
3-[[2-(4-chlorophenyl)ethylamino]methyl]-1-[(4-methoxyphenyl)methyl]-6-methylindole-2-carboxylic acid
CID 53209181
3-[(furan-2-ylmethylamino)methyl]-6-methoxy-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid
CID 53208575

Frequently Asked Questions

What is the IUPAC name of 3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-benzyl-6-methylindole-2-carboxylic acid?
The IUPAC name of 3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-benzyl-6-methylindole-2-carboxylic acid (CID 53208829) is 3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-benzyl-6-methylindole-2-carboxylic acid.
What is the SMILES notation for 3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-benzyl-6-methylindole-2-carboxylic acid?
The canonical SMILES for 3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-benzyl-6-methylindole-2-carboxylic acid is Cc1ccc2c(CNCc3ccc4c(c3)OCO4)c(C(=O)O)n(Cc3ccccc3)c2c1.
What is the InChIKey of 3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-benzyl-6-methylindole-2-carboxylic acid?
The InChIKey is IAJCJMLWDJNPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O4/c1-17-7-9-20-21(14-27-13-19-8-10-23-24(12-19)32-16-31-23)25(26(29)30)28(22(20)11-17)15-18-5-3-2-4-6-18/h2-12,27H,13-16H2,1H3,(H,29,30).
What are the key properties of 3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-benzyl-6-methylindole-2-carboxylic acid?
3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-benzyl-6-methylindole-2-carboxylic acid has a molecular weight of 428.49 g/mol, XLogP of 4.71, 7 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-benzyl-6-methylindole-2-carboxylic acid is sourced from PubChem (CID 53208829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).