[5-amino-1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[4-(hydroxymethyl)phenyl]indol-2-yl] ethyl carbonate

C25H22N4O4S — CID 67621150

IUPAC[5-amino-1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[4-(hydroxymethyl)phenyl]indol-2-yl] ethyl carbonate
SMILESCCOC(=O)Oc1c(-c2ccc(CO)cc2)c2cc(N)ccc2n1Cc1ccc2nsnc2c1
InChIInChI=1S/C25H22N4O4S/c1-2-32-25(31)33-24-23(17-6-3-15(14-30)4-7-17)19-12-18(26)8-10-22(19)29(24)13-16-5-9-20-21(11-16)28-34-27-20/h3-12,30H,2,13-14,26H2,1H3
InChIKeyYYWFAFZMGIDNJY-UHFFFAOYSA-N
MW474.54 g/mol
LogP4.97
Rot. Bonds6

About [5-amino-1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[4-(hydroxymethyl)phenyl]indol-2-yl] ethyl carbonate

[5-amino-1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[4-(hydroxymethyl)phenyl]indol-2-yl] ethyl carbonate (PubChem CID 67621150) has the molecular formula C25H22N4O4S and a molecular weight of 474.54 g/mol. Its IUPAC name is [5-amino-1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[4-(hydroxymethyl)phenyl]indol-2-yl] ethyl carbonate.

Molecular Properties

Compound Name[5-amino-1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[4-(hydroxymethyl)phenyl]indol-2-yl] ethyl carbonate
PubChem CID67621150
Molecular FormulaC25H22N4O4S
Molecular Weight474.54 g/mol
Exact Mass474.14
IUPAC Name[5-amino-1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[4-(hydroxymethyl)phenyl]indol-2-yl] ethyl carbonate
SMILESCCOC(=O)Oc1c(-c2ccc(CO)cc2)c2cc(N)ccc2n1Cc1ccc2nsnc2c1
InChIInChI=1S/C25H22N4O4S/c1-2-32-25(31)33-24-23(17-6-3-15(14-30)4-7-17)19-12-18(26)8-10-22(19)29(24)13-16-5-9-20-21(11-16)28-34-27-20/h3-12,30H,2,13-14,26H2,1H3
InChIKeyYYWFAFZMGIDNJY-UHFFFAOYSA-N
XLogP4.97
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-amino-1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[4-(hydroxymethyl)phenyl]indol-2-yl] ethyl carbonate?
The IUPAC name of [5-amino-1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[4-(hydroxymethyl)phenyl]indol-2-yl] ethyl carbonate (CID 67621150) is [5-amino-1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[4-(hydroxymethyl)phenyl]indol-2-yl] ethyl carbonate.
What is the SMILES notation for [5-amino-1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[4-(hydroxymethyl)phenyl]indol-2-yl] ethyl carbonate?
The canonical SMILES for [5-amino-1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[4-(hydroxymethyl)phenyl]indol-2-yl] ethyl carbonate is CCOC(=O)Oc1c(-c2ccc(CO)cc2)c2cc(N)ccc2n1Cc1ccc2nsnc2c1.
What is the InChIKey of [5-amino-1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[4-(hydroxymethyl)phenyl]indol-2-yl] ethyl carbonate?
The InChIKey is YYWFAFZMGIDNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O4S/c1-2-32-25(31)33-24-23(17-6-3-15(14-30)4-7-17)19-12-18(26)8-10-22(19)29(24)13-16-5-9-20-21(11-16)28-34-27-20/h3-12,30H,2,13-14,26H2,1H3.
What are the key properties of [5-amino-1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[4-(hydroxymethyl)phenyl]indol-2-yl] ethyl carbonate?
[5-amino-1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[4-(hydroxymethyl)phenyl]indol-2-yl] ethyl carbonate has a molecular weight of 474.54 g/mol, XLogP of 4.97, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[4-(hydroxymethyl)phenyl]indol-2-yl] ethyl carbonate is sourced from PubChem (CID 67621150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).