ethyl 1-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-4-ylamino)-5-methoxyindole-2-carboxylate

C25H20N4O5S — CID 166606903

IUPACethyl 1-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-4-ylamino)-5-methoxyindole-2-carboxylate
SMILESCCOC(=O)c1c(Nc2cccc3nsnc23)c2cc(OC)ccc2n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C25H20N4O5S/c1-3-32-25(30)24-22(26-17-5-4-6-18-23(17)28-35-27-18)16-12-15(31-2)8-9-19(16)29(24)14-7-10-20-21(11-14)34-13-33-20/h4-12,26H,3,13H2,1-2H3
InChIKeyRDAZSTFXUQTGPA-UHFFFAOYSA-N
MW488.53 g/mol
LogP5.29
Rot. Bonds6

About ethyl 1-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-4-ylamino)-5-methoxyindole-2-carboxylate

ethyl 1-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-4-ylamino)-5-methoxyindole-2-carboxylate (PubChem CID 166606903) has the molecular formula C25H20N4O5S and a molecular weight of 488.53 g/mol. Its IUPAC name is ethyl 1-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-4-ylamino)-5-methoxyindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-4-ylamino)-5-methoxyindole-2-carboxylate
PubChem CID166606903
Molecular FormulaC25H20N4O5S
Molecular Weight488.53 g/mol
Exact Mass488.12
IUPAC Nameethyl 1-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-4-ylamino)-5-methoxyindole-2-carboxylate
SMILESCCOC(=O)c1c(Nc2cccc3nsnc23)c2cc(OC)ccc2n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C25H20N4O5S/c1-3-32-25(30)24-22(26-17-5-4-6-18-23(17)28-35-27-18)16-12-15(31-2)8-9-19(16)29(24)14-7-10-20-21(11-14)34-13-33-20/h4-12,26H,3,13H2,1-2H3
InChIKeyRDAZSTFXUQTGPA-UHFFFAOYSA-N
XLogP5.29
TPSA96.73 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.53
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 1-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-4-ylamino)-5-methoxyindole-2-carboxylate with MolForge

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Related Compounds

ethyl 1-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-4-ylamino)-5,6-dimethoxyindole-2-carboxylate
CID 166606933
ethyl 1-(1,3-benzodioxol-5-yl)-5-methoxyindole-2-carboxylate
CID 101012963
ethyl 3-(2,1,3-benzothiadiazol-4-ylamino)-1H-indole-2-carboxylate
CID 166606822
ethyl 1-(1,3-benzodioxol-5-yl)-2-(2-ethoxy-2-oxoethyl)-5-hydroxyindole-3-carboxylate
CID 66658069
3-(1,3-benzodioxol-5-yl)-6-methoxy-2-methylquinazolin-4-one
CID 42507232
ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methoxyquinoline-3-carboxylate
CID 1032904
ethyl 4-(2,5-dimethoxyanilino)-8-methoxyquinoline-3-carboxylate
CID 22333868
ethyl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2,5-dimethoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17063166
sodium (E)-4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(3-methoxyphenyl)methyl]-4-oxobut-2-enoate
CID 23705837
2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-1-(4-methoxyphenyl)ethanone
CID 5006520
N-[[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 66689329
ethyl 5-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 4046592

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-4-ylamino)-5-methoxyindole-2-carboxylate?
The IUPAC name of ethyl 1-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-4-ylamino)-5-methoxyindole-2-carboxylate (CID 166606903) is ethyl 1-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-4-ylamino)-5-methoxyindole-2-carboxylate.
What is the SMILES notation for ethyl 1-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-4-ylamino)-5-methoxyindole-2-carboxylate?
The canonical SMILES for ethyl 1-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-4-ylamino)-5-methoxyindole-2-carboxylate is CCOC(=O)c1c(Nc2cccc3nsnc23)c2cc(OC)ccc2n1-c1ccc2c(c1)OCO2.
What is the InChIKey of ethyl 1-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-4-ylamino)-5-methoxyindole-2-carboxylate?
The InChIKey is RDAZSTFXUQTGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O5S/c1-3-32-25(30)24-22(26-17-5-4-6-18-23(17)28-35-27-18)16-12-15(31-2)8-9-19(16)29(24)14-7-10-20-21(11-14)34-13-33-20/h4-12,26H,3,13H2,1-2H3.
What are the key properties of ethyl 1-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-4-ylamino)-5-methoxyindole-2-carboxylate?
ethyl 1-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-4-ylamino)-5-methoxyindole-2-carboxylate has a molecular weight of 488.53 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-4-ylamino)-5-methoxyindole-2-carboxylate is sourced from PubChem (CID 166606903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).