tert-butyl 3-[2-[1-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]triazol-4-yl]-1-(4-methylphenyl)sulfonylethyl]indole-1-carboxylate

C33H40N4O8S — CID 101490579

IUPACtert-butyl 3-[2-[1-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]triazol-4-yl]-1-(4-methylphenyl)sulfonylethyl]indole-1-carboxylate
SMILESCO[C@@H]1O[C@H](Cn2cc(CC(c3cn(C(=O)OC(C)(C)C)c4ccccc34)S(=O)(=O)c3ccc(C)cc3)nn2)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C33H40N4O8S/c1-20-12-14-22(15-13-20)46(39,40)27(24-18-37(31(38)45-32(2,3)4)25-11-9-8-10-23(24)25)16-21-17-36(35-34-21)19-26-28-29(30(41-7)42-26)44-33(5,6)43-28/h8-15,17-18,26-30H,16,19H2,1-7H3/t26-,27?,28-,29-,30-/m1/s1
InChIKeyAETFZAGXSDFMLU-UURINIDCSA-N
MW652.77 g/mol
LogP4.97
Rot. Bonds8

About tert-butyl 3-[2-[1-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]triazol-4-yl]-1-(4-methylphenyl)sulfonylethyl]indole-1-carboxylate

tert-butyl 3-[2-[1-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]triazol-4-yl]-1-(4-methylphenyl)sulfonylethyl]indole-1-carboxylate (PubChem CID 101490579) has the molecular formula C33H40N4O8S and a molecular weight of 652.77 g/mol. Its IUPAC name is tert-butyl 3-[2-[1-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]triazol-4-yl]-1-(4-methylphenyl)sulfonylethyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[1-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]triazol-4-yl]-1-(4-methylphenyl)sulfonylethyl]indole-1-carboxylate
PubChem CID101490579
Molecular FormulaC33H40N4O8S
Molecular Weight652.77 g/mol
Exact Mass652.26
IUPAC Nametert-butyl 3-[2-[1-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]triazol-4-yl]-1-(4-methylphenyl)sulfonylethyl]indole-1-carboxylate
SMILESCO[C@@H]1O[C@H](Cn2cc(CC(c3cn(C(=O)OC(C)(C)C)c4ccccc34)S(=O)(=O)c3ccc(C)cc3)nn2)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C33H40N4O8S/c1-20-12-14-22(15-13-20)46(39,40)27(24-18-37(31(38)45-32(2,3)4)25-11-9-8-10-23(24)25)16-21-17-36(35-34-21)19-26-28-29(30(41-7)42-26)44-33(5,6)43-28/h8-15,17-18,26-30H,16,19H2,1-7H3/t26-,27?,28-,29-,30-/m1/s1
InChIKeyAETFZAGXSDFMLU-UURINIDCSA-N
XLogP4.97
TPSA133.00 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.77
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze tert-butyl 3-[2-[1-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]triazol-4-yl]-1-(4-methylphenyl)sulfonylethyl]indole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[1-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]triazol-4-yl]-1-(4-methylphenyl)sulfonylethyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-[1-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]triazol-4-yl]-1-(4-methylphenyl)sulfonylethyl]indole-1-carboxylate (CID 101490579) is tert-butyl 3-[2-[1-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]triazol-4-yl]-1-(4-methylphenyl)sulfonylethyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[1-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]triazol-4-yl]-1-(4-methylphenyl)sulfonylethyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[1-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]triazol-4-yl]-1-(4-methylphenyl)sulfonylethyl]indole-1-carboxylate is CO[C@@H]1O[C@H](Cn2cc(CC(c3cn(C(=O)OC(C)(C)C)c4ccccc34)S(=O)(=O)c3ccc(C)cc3)nn2)[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of tert-butyl 3-[2-[1-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]triazol-4-yl]-1-(4-methylphenyl)sulfonylethyl]indole-1-carboxylate?
The InChIKey is AETFZAGXSDFMLU-UURINIDCSA-N. The full InChI is InChI=1S/C33H40N4O8S/c1-20-12-14-22(15-13-20)46(39,40)27(24-18-37(31(38)45-32(2,3)4)25-11-9-8-10-23(24)25)16-21-17-36(35-34-21)19-26-28-29(30(41-7)42-26)44-33(5,6)43-28/h8-15,17-18,26-30H,16,19H2,1-7H3/t26-,27?,28-,29-,30-/m1/s1.
What are the key properties of tert-butyl 3-[2-[1-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]triazol-4-yl]-1-(4-methylphenyl)sulfonylethyl]indole-1-carboxylate?
tert-butyl 3-[2-[1-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]triazol-4-yl]-1-(4-methylphenyl)sulfonylethyl]indole-1-carboxylate has a molecular weight of 652.77 g/mol, XLogP of 4.97, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[1-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]triazol-4-yl]-1-(4-methylphenyl)sulfonylethyl]indole-1-carboxylate is sourced from PubChem (CID 101490579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).