ethyl 4-[[1,3-benzodioxol-5-yl-(2-methyl-1H-indol-3-yl)methyl]amino]benzoate

C26H24N2O4 — CID 23819263

IUPACethyl 4-[[1,3-benzodioxol-5-yl-(2-methyl-1H-indol-3-yl)methyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(c2ccc3c(c2)OCO3)c2c(C)[nH]c3ccccc23)cc1
InChIInChI=1S/C26H24N2O4/c1-3-30-26(29)17-8-11-19(12-9-17)28-25(18-10-13-22-23(14-18)32-15-31-22)24-16(2)27-21-7-5-4-6-20(21)24/h4-14,25,27-28H,3,15H2,1-2H3
InChIKeyRKYLEFNMTFRXME-UHFFFAOYSA-N
MW428.49 g/mol
LogP5.58
Rot. Bonds6

About ethyl 4-[[1,3-benzodioxol-5-yl-(2-methyl-1H-indol-3-yl)methyl]amino]benzoate

ethyl 4-[[1,3-benzodioxol-5-yl-(2-methyl-1H-indol-3-yl)methyl]amino]benzoate (PubChem CID 23819263) has the molecular formula C26H24N2O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is ethyl 4-[[1,3-benzodioxol-5-yl-(2-methyl-1H-indol-3-yl)methyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[1,3-benzodioxol-5-yl-(2-methyl-1H-indol-3-yl)methyl]amino]benzoate
PubChem CID23819263
Molecular FormulaC26H24N2O4
Molecular Weight428.49 g/mol
Exact Mass428.17
IUPAC Nameethyl 4-[[1,3-benzodioxol-5-yl-(2-methyl-1H-indol-3-yl)methyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(c2ccc3c(c2)OCO3)c2c(C)[nH]c3ccccc23)cc1
InChIInChI=1S/C26H24N2O4/c1-3-30-26(29)17-8-11-19(12-9-17)28-25(18-10-13-22-23(14-18)32-15-31-22)24-16(2)27-21-7-5-4-6-20(21)24/h4-14,25,27-28H,3,15H2,1-2H3
InChIKeyRKYLEFNMTFRXME-UHFFFAOYSA-N
XLogP5.58
TPSA72.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.49
LogP ≤ 55.58
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

ethyl 4-[[(3,4-dimethoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]amino]benzoate
CID 3429869
N-[(R)-1,3-benzodioxol-5-yl-(2-methyl-1H-indol-3-yl)methyl]-1,3-thiazol-2-amine
CID 1185898
N-[(3,4-dimethoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]-4-fluoroaniline
CID 23821424
ethyl 4-(1,3-benzodioxol-5-ylsulfamoyl)benzoate
CID 2106204
(4-ethoxycarbonylphenyl)methyl 1,3-benzodioxole-5-carboxylate
CID 3926657
ethyl 4-[3-(1,3-benzodioxol-5-ylamino)propanoylamino]benzoate
CID 109042295
ethyl 4-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]benzoate
CID 113198969
ethyl 2-(1,3-benzodioxole-5-carbonyl)benzoate
CID 132515397
ethyl 10-(1,3-benzodioxol-5-yl)-9,10-dihydro-4H-indolizino[6,7-b]indole-2-carboxylate
CID 10294405
ethyl 2-(1,3-benzodioxol-5-yl)-2-(ethylamino)acetate
CID 60785863
3-[1,3-benzodioxol-5-yl-(4-benzylpiperidin-1-yl)methyl]-2-methyl-1H-indole
CID 23878995
ethyl 4-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]amino]benzoate
CID 1289277

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1,3-benzodioxol-5-yl-(2-methyl-1H-indol-3-yl)methyl]amino]benzoate?
The IUPAC name of ethyl 4-[[1,3-benzodioxol-5-yl-(2-methyl-1H-indol-3-yl)methyl]amino]benzoate (CID 23819263) is ethyl 4-[[1,3-benzodioxol-5-yl-(2-methyl-1H-indol-3-yl)methyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[1,3-benzodioxol-5-yl-(2-methyl-1H-indol-3-yl)methyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[1,3-benzodioxol-5-yl-(2-methyl-1H-indol-3-yl)methyl]amino]benzoate is CCOC(=O)c1ccc(NC(c2ccc3c(c2)OCO3)c2c(C)[nH]c3ccccc23)cc1.
What is the InChIKey of ethyl 4-[[1,3-benzodioxol-5-yl-(2-methyl-1H-indol-3-yl)methyl]amino]benzoate?
The InChIKey is RKYLEFNMTFRXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O4/c1-3-30-26(29)17-8-11-19(12-9-17)28-25(18-10-13-22-23(14-18)32-15-31-22)24-16(2)27-21-7-5-4-6-20(21)24/h4-14,25,27-28H,3,15H2,1-2H3.
What are the key properties of ethyl 4-[[1,3-benzodioxol-5-yl-(2-methyl-1H-indol-3-yl)methyl]amino]benzoate?
ethyl 4-[[1,3-benzodioxol-5-yl-(2-methyl-1H-indol-3-yl)methyl]amino]benzoate has a molecular weight of 428.49 g/mol, XLogP of 5.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1,3-benzodioxol-5-yl-(2-methyl-1H-indol-3-yl)methyl]amino]benzoate is sourced from PubChem (CID 23819263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).