[3-(2,1,3-benzothiadiazol-5-yl)-5-methoxy-1-[(2-methoxyphenyl)methyl]-6-phenylmethoxyindol-2-yl] ethyl carbonate

C33H29N3O6S — CID 67622376

IUPAC[3-(2,1,3-benzothiadiazol-5-yl)-5-methoxy-1-[(2-methoxyphenyl)methyl]-6-phenylmethoxyindol-2-yl] ethyl carbonate
SMILESCCOC(=O)Oc1c(-c2ccc3nsnc3c2)c2cc(OC)c(OCc3ccccc3)cc2n1Cc1ccccc1OC
InChIInChI=1S/C33H29N3O6S/c1-4-40-33(37)42-32-31(22-14-15-25-26(16-22)35-43-34-25)24-17-29(39-3)30(41-20-21-10-6-5-7-11-21)18-27(24)36(32)19-23-12-8-9-13-28(23)38-2/h5-18H,4,19-20H2,1-3H3
InChIKeyUGCZOESVIYZVAG-UHFFFAOYSA-N
MW595.68 g/mol
LogP7.49
Rot. Bonds10

About [3-(2,1,3-benzothiadiazol-5-yl)-5-methoxy-1-[(2-methoxyphenyl)methyl]-6-phenylmethoxyindol-2-yl] ethyl carbonate

[3-(2,1,3-benzothiadiazol-5-yl)-5-methoxy-1-[(2-methoxyphenyl)methyl]-6-phenylmethoxyindol-2-yl] ethyl carbonate (PubChem CID 67622376) has the molecular formula C33H29N3O6S and a molecular weight of 595.68 g/mol. Its IUPAC name is [3-(2,1,3-benzothiadiazol-5-yl)-5-methoxy-1-[(2-methoxyphenyl)methyl]-6-phenylmethoxyindol-2-yl] ethyl carbonate.

Molecular Properties

Compound Name[3-(2,1,3-benzothiadiazol-5-yl)-5-methoxy-1-[(2-methoxyphenyl)methyl]-6-phenylmethoxyindol-2-yl] ethyl carbonate
PubChem CID67622376
Molecular FormulaC33H29N3O6S
Molecular Weight595.68 g/mol
Exact Mass595.18
IUPAC Name[3-(2,1,3-benzothiadiazol-5-yl)-5-methoxy-1-[(2-methoxyphenyl)methyl]-6-phenylmethoxyindol-2-yl] ethyl carbonate
SMILESCCOC(=O)Oc1c(-c2ccc3nsnc3c2)c2cc(OC)c(OCc3ccccc3)cc2n1Cc1ccccc1OC
InChIInChI=1S/C33H29N3O6S/c1-4-40-33(37)42-32-31(22-14-15-25-26(16-22)35-43-34-25)24-17-29(39-3)30(41-20-21-10-6-5-7-11-21)18-27(24)36(32)19-23-12-8-9-13-28(23)38-2/h5-18H,4,19-20H2,1-3H3
InChIKeyUGCZOESVIYZVAG-UHFFFAOYSA-N
XLogP7.49
TPSA93.93 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.68
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

[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
[1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(2,3-dihydro-1-benzofuran-5-yl)-5-methoxy-6-phenylmethoxyindol-2-yl] hydrogen carbonate
CID 67621704
[1-(1,3-benzodioxol-5-ylmethyl)-3-(2,1,3-benzothiadiazol-5-yl)-6-cyclopentyloxy-5-methoxyindol-2-yl] ethyl carbonate
CID 67622563
2-[2-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-2-ethoxycarbonyloxy-5,6-dimethoxyindol-3-yl]-5-methoxyphenoxy]acetic acid
CID 67620615
1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-methoxy-3-(4-methoxyphenyl)-6-phenylmethoxyindole-2-carboxylic acid
CID 67621782
[1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)-6-phenylmethoxyindol-2-yl] hydrogen carbonate
CID 67622086
[5-amino-1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[4-(hydroxymethyl)phenyl]indol-2-yl] ethyl carbonate
CID 67621150
ethyl [3-(3-fluoro-4-methoxyphenyl)-5-methoxy-6-phenylmethoxy-1H-indol-2-yl] carbonate
CID 67622122
[5-[acetyl(butyl)amino]-1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(4-methoxyphenyl)indol-2-yl] ethyl carbonate
CID 67620916
1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(4-methoxyphenyl)-5-phenylmethoxyindole-2-carboxylic acid
CID 67621948
[1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-ethoxy-4,6-dimethoxy-3-(4-methoxyphenyl)indol-2-yl] hydrogen carbonate
CID 67622463
ethyl [3-(4-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]-[1]benzofuro[3,2-b]pyrrol-2-yl] carbonate
CID 57241326

Frequently Asked Questions

What is the IUPAC name of [3-(2,1,3-benzothiadiazol-5-yl)-5-methoxy-1-[(2-methoxyphenyl)methyl]-6-phenylmethoxyindol-2-yl] ethyl carbonate?
The IUPAC name of [3-(2,1,3-benzothiadiazol-5-yl)-5-methoxy-1-[(2-methoxyphenyl)methyl]-6-phenylmethoxyindol-2-yl] ethyl carbonate (CID 67622376) is [3-(2,1,3-benzothiadiazol-5-yl)-5-methoxy-1-[(2-methoxyphenyl)methyl]-6-phenylmethoxyindol-2-yl] ethyl carbonate.
What is the SMILES notation for [3-(2,1,3-benzothiadiazol-5-yl)-5-methoxy-1-[(2-methoxyphenyl)methyl]-6-phenylmethoxyindol-2-yl] ethyl carbonate?
The canonical SMILES for [3-(2,1,3-benzothiadiazol-5-yl)-5-methoxy-1-[(2-methoxyphenyl)methyl]-6-phenylmethoxyindol-2-yl] ethyl carbonate is CCOC(=O)Oc1c(-c2ccc3nsnc3c2)c2cc(OC)c(OCc3ccccc3)cc2n1Cc1ccccc1OC.
What is the InChIKey of [3-(2,1,3-benzothiadiazol-5-yl)-5-methoxy-1-[(2-methoxyphenyl)methyl]-6-phenylmethoxyindol-2-yl] ethyl carbonate?
The InChIKey is UGCZOESVIYZVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N3O6S/c1-4-40-33(37)42-32-31(22-14-15-25-26(16-22)35-43-34-25)24-17-29(39-3)30(41-20-21-10-6-5-7-11-21)18-27(24)36(32)19-23-12-8-9-13-28(23)38-2/h5-18H,4,19-20H2,1-3H3.
What are the key properties of [3-(2,1,3-benzothiadiazol-5-yl)-5-methoxy-1-[(2-methoxyphenyl)methyl]-6-phenylmethoxyindol-2-yl] ethyl carbonate?
[3-(2,1,3-benzothiadiazol-5-yl)-5-methoxy-1-[(2-methoxyphenyl)methyl]-6-phenylmethoxyindol-2-yl] ethyl carbonate has a molecular weight of 595.68 g/mol, XLogP of 7.49, 10 rotatable bonds, 0 hydrogen bond donors, and 10 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-phenylmethoxyindol-2-yl] ethyl carbonate is sourced from PubChem (CID 67622376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).