3-[5-methoxy-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indol-1-yl]propane-1,2-diol

C28H27N5O5S — CID 58382216

IUPAC3-[5-methoxy-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indol-1-yl]propane-1,2-diol
SMILESCOc1ccc2c(c1)c(-c1cc3c4c(cnc3n1S(=O)(=O)c1ccc(C)cc1)cnn4C)cn2CC(O)CO
InChIInChI=1S/C28H27N5O5S/c1-17-4-7-21(8-5-17)39(36,37)33-26(11-23-27-18(12-29-28(23)33)13-30-31(27)2)24-15-32(14-19(35)16-34)25-9-6-20(38-3)10-22(24)25/h4-13,15,19,34-35H,14,16H2,1-3H3
InChIKeyGSVCZZVJFIMPDB-UHFFFAOYSA-N
MW545.62 g/mol
LogP3.45
Rot. Bonds7

About 3-[5-methoxy-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indol-1-yl]propane-1,2-diol

3-[5-methoxy-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indol-1-yl]propane-1,2-diol (PubChem CID 58382216) has the molecular formula C28H27N5O5S and a molecular weight of 545.62 g/mol. Its IUPAC name is 3-[5-methoxy-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indol-1-yl]propane-1,2-diol.

Molecular Properties

Compound Name3-[5-methoxy-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indol-1-yl]propane-1,2-diol
PubChem CID58382216
Molecular FormulaC28H27N5O5S
Molecular Weight545.62 g/mol
Exact Mass545.17
IUPAC Name3-[5-methoxy-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indol-1-yl]propane-1,2-diol
SMILESCOc1ccc2c(c1)c(-c1cc3c4c(cnc3n1S(=O)(=O)c1ccc(C)cc1)cnn4C)cn2CC(O)CO
InChIInChI=1S/C28H27N5O5S/c1-17-4-7-21(8-5-17)39(36,37)33-26(11-23-27-18(12-29-28(23)33)13-30-31(27)2)24-15-32(14-19(35)16-34)25-9-6-20(38-3)10-22(24)25/h4-13,15,19,34-35H,14,16H2,1-3H3
InChIKeyGSVCZZVJFIMPDB-UHFFFAOYSA-N
XLogP3.45
TPSA124.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.62
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-[5-methoxy-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indol-1-yl]propane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-methoxy-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indol-1-yl]propane-1,2-diol?
The IUPAC name of 3-[5-methoxy-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indol-1-yl]propane-1,2-diol (CID 58382216) is 3-[5-methoxy-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indol-1-yl]propane-1,2-diol.
What is the SMILES notation for 3-[5-methoxy-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indol-1-yl]propane-1,2-diol?
The canonical SMILES for 3-[5-methoxy-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indol-1-yl]propane-1,2-diol is COc1ccc2c(c1)c(-c1cc3c4c(cnc3n1S(=O)(=O)c1ccc(C)cc1)cnn4C)cn2CC(O)CO.
What is the InChIKey of 3-[5-methoxy-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indol-1-yl]propane-1,2-diol?
The InChIKey is GSVCZZVJFIMPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O5S/c1-17-4-7-21(8-5-17)39(36,37)33-26(11-23-27-18(12-29-28(23)33)13-30-31(27)2)24-15-32(14-19(35)16-34)25-9-6-20(38-3)10-22(24)25/h4-13,15,19,34-35H,14,16H2,1-3H3.
What are the key properties of 3-[5-methoxy-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indol-1-yl]propane-1,2-diol?
3-[5-methoxy-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indol-1-yl]propane-1,2-diol has a molecular weight of 545.62 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methoxy-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indol-1-yl]propane-1,2-diol is sourced from PubChem (CID 58382216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).