[5-[acetyl(butyl)amino]-1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(4-methoxyphenyl)indol-2-yl] ethyl carbonate

C31H32N4O5S — CID 67620916

IUPAC[5-[acetyl(butyl)amino]-1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(4-methoxyphenyl)indol-2-yl] ethyl carbonate
SMILESCCCCN(C(C)=O)c1ccc2c(c1)c(-c1ccc(OC)cc1)c(OC(=O)OCC)n2Cc1ccc2nsnc2c1
InChIInChI=1S/C31H32N4O5S/c1-5-7-16-34(20(3)36)23-11-15-28-25(18-23)29(22-9-12-24(38-4)13-10-22)30(40-31(37)39-6-2)35(28)19-21-8-14-26-27(17-21)33-41-32-26/h8-15,17-18H,5-7,16,19H2,1-4H3
InChIKeyLURMWVJLDALAOX-UHFFFAOYSA-N
MW572.69 g/mol
LogP7.06
Rot. Bonds10

About [5-[acetyl(butyl)amino]-1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(4-methoxyphenyl)indol-2-yl] ethyl carbonate

[5-[acetyl(butyl)amino]-1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(4-methoxyphenyl)indol-2-yl] ethyl carbonate (PubChem CID 67620916) has the molecular formula C31H32N4O5S and a molecular weight of 572.69 g/mol. Its IUPAC name is [5-[acetyl(butyl)amino]-1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(4-methoxyphenyl)indol-2-yl] ethyl carbonate.

Molecular Properties

Compound Name[5-[acetyl(butyl)amino]-1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(4-methoxyphenyl)indol-2-yl] ethyl carbonate
PubChem CID67620916
Molecular FormulaC31H32N4O5S
Molecular Weight572.69 g/mol
Exact Mass572.21
IUPAC Name[5-[acetyl(butyl)amino]-1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(4-methoxyphenyl)indol-2-yl] ethyl carbonate
SMILESCCCCN(C(C)=O)c1ccc2c(c1)c(-c1ccc(OC)cc1)c(OC(=O)OCC)n2Cc1ccc2nsnc2c1
InChIInChI=1S/C31H32N4O5S/c1-5-7-16-34(20(3)36)23-11-15-28-25(18-23)29(22-9-12-24(38-4)13-10-22)30(40-31(37)39-6-2)35(28)19-21-8-14-26-27(17-21)33-41-32-26/h8-15,17-18H,5-7,16,19H2,1-4H3
InChIKeyLURMWVJLDALAOX-UHFFFAOYSA-N
XLogP7.06
TPSA95.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.69
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [5-[acetyl(butyl)amino]-1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(4-methoxyphenyl)indol-2-yl] ethyl carbonate?
The IUPAC name of [5-[acetyl(butyl)amino]-1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(4-methoxyphenyl)indol-2-yl] ethyl carbonate (CID 67620916) is [5-[acetyl(butyl)amino]-1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(4-methoxyphenyl)indol-2-yl] ethyl carbonate.
What is the SMILES notation for [5-[acetyl(butyl)amino]-1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(4-methoxyphenyl)indol-2-yl] ethyl carbonate?
The canonical SMILES for [5-[acetyl(butyl)amino]-1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(4-methoxyphenyl)indol-2-yl] ethyl carbonate is CCCCN(C(C)=O)c1ccc2c(c1)c(-c1ccc(OC)cc1)c(OC(=O)OCC)n2Cc1ccc2nsnc2c1.
What is the InChIKey of [5-[acetyl(butyl)amino]-1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(4-methoxyphenyl)indol-2-yl] ethyl carbonate?
The InChIKey is LURMWVJLDALAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O5S/c1-5-7-16-34(20(3)36)23-11-15-28-25(18-23)29(22-9-12-24(38-4)13-10-22)30(40-31(37)39-6-2)35(28)19-21-8-14-26-27(17-21)33-41-32-26/h8-15,17-18H,5-7,16,19H2,1-4H3.
What are the key properties of [5-[acetyl(butyl)amino]-1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(4-methoxyphenyl)indol-2-yl] ethyl carbonate?
[5-[acetyl(butyl)amino]-1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(4-methoxyphenyl)indol-2-yl] ethyl carbonate has a molecular weight of 572.69 g/mol, XLogP of 7.06, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[acetyl(butyl)amino]-1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(4-methoxyphenyl)indol-2-yl] ethyl carbonate is sourced from PubChem (CID 67620916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).