[3-(2,1,3-benzothiadiazol-5-yl)-5-methoxy-1-[(2-methoxyphenyl)methyl]-6-pentoxyindol-2-yl] ethyl carbonate;1-(chloromethyl)-2-methoxybenzene

C39H42ClN3O7S — CID 67620551

IUPAC[3-(2,1,3-benzothiadiazol-5-yl)-5-methoxy-1-[(2-methoxyphenyl)methyl]-6-pentoxyindol-2-yl] ethyl carbonate;1-(chloromethyl)-2-methoxybenzene
SMILESCCCCCOc1cc2c(cc1OC)c(-c1ccc3nsnc3c1)c(OC(=O)OCC)n2Cc1ccccc1OC.COc1ccccc1CCl
InChIInChI=1S/C31H33N3O6S.C8H9ClO/c1-5-7-10-15-39-28-18-25-22(17-27(28)37-4)29(20-13-14-23-24(16-20)33-41-32-23)30(40-31(35)38-6-2)34(25)19-21-11-8-9-12-26(21)36-3;1-10-8-5-3-2-4-7(8)6-9/h8-9,11-14,16-18H,5-7,10,15,19H2,1-4H3;2-5H,6H2,1H3
InChIKeyOHNJXYMVELVJGX-UHFFFAOYSA-N
MW732.30 g/mol
LogP9.92
Rot. Bonds14

About [3-(2,1,3-benzothiadiazol-5-yl)-5-methoxy-1-[(2-methoxyphenyl)methyl]-6-pentoxyindol-2-yl] ethyl carbonate;1-(chloromethyl)-2-methoxybenzene

[3-(2,1,3-benzothiadiazol-5-yl)-5-methoxy-1-[(2-methoxyphenyl)methyl]-6-pentoxyindol-2-yl] ethyl carbonate;1-(chloromethyl)-2-methoxybenzene (PubChem CID 67620551) has the molecular formula C39H42ClN3O7S and a molecular weight of 732.30 g/mol. Its IUPAC name is [3-(2,1,3-benzothiadiazol-5-yl)-5-methoxy-1-[(2-methoxyphenyl)methyl]-6-pentoxyindol-2-yl] ethyl carbonate;1-(chloromethyl)-2-methoxybenzene.

Molecular Properties

Compound Name[3-(2,1,3-benzothiadiazol-5-yl)-5-methoxy-1-[(2-methoxyphenyl)methyl]-6-pentoxyindol-2-yl] ethyl carbonate;1-(chloromethyl)-2-methoxybenzene
PubChem CID67620551
Molecular FormulaC39H42ClN3O7S
Molecular Weight732.30 g/mol
Exact Mass731.24
IUPAC Name[3-(2,1,3-benzothiadiazol-5-yl)-5-methoxy-1-[(2-methoxyphenyl)methyl]-6-pentoxyindol-2-yl] ethyl carbonate;1-(chloromethyl)-2-methoxybenzene
SMILESCCCCCOc1cc2c(cc1OC)c(-c1ccc3nsnc3c1)c(OC(=O)OCC)n2Cc1ccccc1OC.COc1ccccc1CCl
InChIInChI=1S/C31H33N3O6S.C8H9ClO/c1-5-7-10-15-39-28-18-25-22(17-27(28)37-4)29(20-13-14-23-24(16-20)33-41-32-23)30(40-31(35)38-6-2)34(25)19-21-11-8-9-12-26(21)36-3;1-10-8-5-3-2-4-7(8)6-9/h8-9,11-14,16-18H,5-7,10,15,19H2,1-4H3;2-5H,6H2,1H3
InChIKeyOHNJXYMVELVJGX-UHFFFAOYSA-N
XLogP9.92
TPSA103.16 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500732.30
LogP ≤ 59.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [3-(2,1,3-benzothiadiazol-5-yl)-5-methoxy-1-[(2-methoxyphenyl)methyl]-6-pentoxyindol-2-yl] ethyl carbonate;1-(chloromethyl)-2-methoxybenzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-(2,1,3-benzothiadiazol-5-yl)-5-methoxy-1-[(2-methoxyphenyl)methyl]-6-pentoxyindol-2-yl] ethyl carbonate;1-(chloromethyl)-2-methoxybenzene?
The IUPAC name of [3-(2,1,3-benzothiadiazol-5-yl)-5-methoxy-1-[(2-methoxyphenyl)methyl]-6-pentoxyindol-2-yl] ethyl carbonate;1-(chloromethyl)-2-methoxybenzene (CID 67620551) is [3-(2,1,3-benzothiadiazol-5-yl)-5-methoxy-1-[(2-methoxyphenyl)methyl]-6-pentoxyindol-2-yl] ethyl carbonate;1-(chloromethyl)-2-methoxybenzene.
What is the SMILES notation for [3-(2,1,3-benzothiadiazol-5-yl)-5-methoxy-1-[(2-methoxyphenyl)methyl]-6-pentoxyindol-2-yl] ethyl carbonate;1-(chloromethyl)-2-methoxybenzene?
The canonical SMILES for [3-(2,1,3-benzothiadiazol-5-yl)-5-methoxy-1-[(2-methoxyphenyl)methyl]-6-pentoxyindol-2-yl] ethyl carbonate;1-(chloromethyl)-2-methoxybenzene is CCCCCOc1cc2c(cc1OC)c(-c1ccc3nsnc3c1)c(OC(=O)OCC)n2Cc1ccccc1OC.COc1ccccc1CCl.
What is the InChIKey of [3-(2,1,3-benzothiadiazol-5-yl)-5-methoxy-1-[(2-methoxyphenyl)methyl]-6-pentoxyindol-2-yl] ethyl carbonate;1-(chloromethyl)-2-methoxybenzene?
The InChIKey is OHNJXYMVELVJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O6S.C8H9ClO/c1-5-7-10-15-39-28-18-25-22(17-27(28)37-4)29(20-13-14-23-24(16-20)33-41-32-23)30(40-31(35)38-6-2)34(25)19-21-11-8-9-12-26(21)36-3;1-10-8-5-3-2-4-7(8)6-9/h8-9,11-14,16-18H,5-7,10,15,19H2,1-4H3;2-5H,6H2,1H3.
What are the key properties of [3-(2,1,3-benzothiadiazol-5-yl)-5-methoxy-1-[(2-methoxyphenyl)methyl]-6-pentoxyindol-2-yl] ethyl carbonate;1-(chloromethyl)-2-methoxybenzene?
[3-(2,1,3-benzothiadiazol-5-yl)-5-methoxy-1-[(2-methoxyphenyl)methyl]-6-pentoxyindol-2-yl] ethyl carbonate;1-(chloromethyl)-2-methoxybenzene has a molecular weight of 732.30 g/mol, XLogP of 9.92, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,1,3-benzothiadiazol-5-yl)-5-methoxy-1-[(2-methoxyphenyl)methyl]-6-pentoxyindol-2-yl] ethyl carbonate;1-(chloromethyl)-2-methoxybenzene is sourced from PubChem (CID 67620551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).