tert-butyl 5-[[6-(1,3-benzothiazol-2-yloxy)-1H-indol-3-yl]methyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate

C27H28N4O3S — CID 68773931

IUPACtert-butyl 5-[[6-(1,3-benzothiazol-2-yloxy)-1H-indol-3-yl]methyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2=CN(Cc3c[nH]c4cc(Oc5nc6ccccc6s5)ccc34)CC2C1
InChIInChI=1S/C27H28N4O3S/c1-27(2,3)34-26(32)31-15-18-13-30(14-19(18)16-31)12-17-11-28-23-10-20(8-9-21(17)23)33-25-29-22-6-4-5-7-24(22)35-25/h4-11,13,19,28H,12,14-16H2,1-3H3
InChIKeyQOUPKKIPTJCJHB-UHFFFAOYSA-N
MW488.61 g/mol
LogP6.14
Rot. Bonds4

About tert-butyl 5-[[6-(1,3-benzothiazol-2-yloxy)-1H-indol-3-yl]methyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate

tert-butyl 5-[[6-(1,3-benzothiazol-2-yloxy)-1H-indol-3-yl]methyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate (PubChem CID 68773931) has the molecular formula C27H28N4O3S and a molecular weight of 488.61 g/mol. Its IUPAC name is tert-butyl 5-[[6-(1,3-benzothiazol-2-yloxy)-1H-indol-3-yl]methyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[6-(1,3-benzothiazol-2-yloxy)-1H-indol-3-yl]methyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate
PubChem CID68773931
Molecular FormulaC27H28N4O3S
Molecular Weight488.61 g/mol
Exact Mass488.19
IUPAC Nametert-butyl 5-[[6-(1,3-benzothiazol-2-yloxy)-1H-indol-3-yl]methyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2=CN(Cc3c[nH]c4cc(Oc5nc6ccccc6s5)ccc34)CC2C1
InChIInChI=1S/C27H28N4O3S/c1-27(2,3)34-26(32)31-15-18-13-30(14-19(18)16-31)12-17-11-28-23-10-20(8-9-21(17)23)33-25-29-22-6-4-5-7-24(22)35-25/h4-11,13,19,28H,12,14-16H2,1-3H3
InChIKeyQOUPKKIPTJCJHB-UHFFFAOYSA-N
XLogP6.14
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.61
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 5-[[6-(1,3-benzothiazol-2-yloxy)-1H-indol-3-yl]methyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[6-(1,3-benzothiazol-2-yloxy)-1H-indol-3-yl]methyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate?
The IUPAC name of tert-butyl 5-[[6-(1,3-benzothiazol-2-yloxy)-1H-indol-3-yl]methyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate (CID 68773931) is tert-butyl 5-[[6-(1,3-benzothiazol-2-yloxy)-1H-indol-3-yl]methyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[[6-(1,3-benzothiazol-2-yloxy)-1H-indol-3-yl]methyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl 5-[[6-(1,3-benzothiazol-2-yloxy)-1H-indol-3-yl]methyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate is CC(C)(C)OC(=O)N1CC2=CN(Cc3c[nH]c4cc(Oc5nc6ccccc6s5)ccc34)CC2C1.
What is the InChIKey of tert-butyl 5-[[6-(1,3-benzothiazol-2-yloxy)-1H-indol-3-yl]methyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate?
The InChIKey is QOUPKKIPTJCJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3S/c1-27(2,3)34-26(32)31-15-18-13-30(14-19(18)16-31)12-17-11-28-23-10-20(8-9-21(17)23)33-25-29-22-6-4-5-7-24(22)35-25/h4-11,13,19,28H,12,14-16H2,1-3H3.
What are the key properties of tert-butyl 5-[[6-(1,3-benzothiazol-2-yloxy)-1H-indol-3-yl]methyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate?
tert-butyl 5-[[6-(1,3-benzothiazol-2-yloxy)-1H-indol-3-yl]methyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate has a molecular weight of 488.61 g/mol, XLogP of 6.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[6-(1,3-benzothiazol-2-yloxy)-1H-indol-3-yl]methyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate is sourced from PubChem (CID 68773931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).