tert-butyl 3-[2-[7-(1,3-thiazol-2-ylcarbamoyl)-3H-indol-2-yl]phenoxy]pyrrolidine-1-carboxylate

C27H28N4O4S — CID 58278732

IUPACtert-butyl 3-[2-[7-(1,3-thiazol-2-ylcarbamoyl)-3H-indol-2-yl]phenoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccccc2C2=Nc3c(cccc3C(=O)Nc3nccs3)C2)C1
InChIInChI=1S/C27H28N4O4S/c1-27(2,3)35-26(33)31-13-11-18(16-31)34-22-10-5-4-8-19(22)21-15-17-7-6-9-20(23(17)29-21)24(32)30-25-28-12-14-36-25/h4-10,12,14,18H,11,13,15-16H2,1-3H3,(H,28,30,32)
InChIKeyWXOQONRSZCVUHM-UHFFFAOYSA-N
MW504.61 g/mol
LogP5.46
Rot. Bonds5

About tert-butyl 3-[2-[7-(1,3-thiazol-2-ylcarbamoyl)-3H-indol-2-yl]phenoxy]pyrrolidine-1-carboxylate

tert-butyl 3-[2-[7-(1,3-thiazol-2-ylcarbamoyl)-3H-indol-2-yl]phenoxy]pyrrolidine-1-carboxylate (PubChem CID 58278732) has the molecular formula C27H28N4O4S and a molecular weight of 504.61 g/mol. Its IUPAC name is tert-butyl 3-[2-[7-(1,3-thiazol-2-ylcarbamoyl)-3H-indol-2-yl]phenoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[7-(1,3-thiazol-2-ylcarbamoyl)-3H-indol-2-yl]phenoxy]pyrrolidine-1-carboxylate
PubChem CID58278732
Molecular FormulaC27H28N4O4S
Molecular Weight504.61 g/mol
Exact Mass504.18
IUPAC Nametert-butyl 3-[2-[7-(1,3-thiazol-2-ylcarbamoyl)-3H-indol-2-yl]phenoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccccc2C2=Nc3c(cccc3C(=O)Nc3nccs3)C2)C1
InChIInChI=1S/C27H28N4O4S/c1-27(2,3)35-26(33)31-13-11-18(16-31)34-22-10-5-4-8-19(22)21-15-17-7-6-9-20(23(17)29-21)24(32)30-25-28-12-14-36-25/h4-10,12,14,18H,11,13,15-16H2,1-3H3,(H,28,30,32)
InChIKeyWXOQONRSZCVUHM-UHFFFAOYSA-N
XLogP5.46
TPSA93.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.61
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[7-(1,3-thiazol-2-ylcarbamoyl)-3H-indol-2-yl]phenoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-[7-(1,3-thiazol-2-ylcarbamoyl)-3H-indol-2-yl]phenoxy]pyrrolidine-1-carboxylate (CID 58278732) is tert-butyl 3-[2-[7-(1,3-thiazol-2-ylcarbamoyl)-3H-indol-2-yl]phenoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[7-(1,3-thiazol-2-ylcarbamoyl)-3H-indol-2-yl]phenoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[7-(1,3-thiazol-2-ylcarbamoyl)-3H-indol-2-yl]phenoxy]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2ccccc2C2=Nc3c(cccc3C(=O)Nc3nccs3)C2)C1.
What is the InChIKey of tert-butyl 3-[2-[7-(1,3-thiazol-2-ylcarbamoyl)-3H-indol-2-yl]phenoxy]pyrrolidine-1-carboxylate?
The InChIKey is WXOQONRSZCVUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4S/c1-27(2,3)35-26(33)31-13-11-18(16-31)34-22-10-5-4-8-19(22)21-15-17-7-6-9-20(23(17)29-21)24(32)30-25-28-12-14-36-25/h4-10,12,14,18H,11,13,15-16H2,1-3H3,(H,28,30,32).
What are the key properties of tert-butyl 3-[2-[7-(1,3-thiazol-2-ylcarbamoyl)-3H-indol-2-yl]phenoxy]pyrrolidine-1-carboxylate?
tert-butyl 3-[2-[7-(1,3-thiazol-2-ylcarbamoyl)-3H-indol-2-yl]phenoxy]pyrrolidine-1-carboxylate has a molecular weight of 504.61 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[7-(1,3-thiazol-2-ylcarbamoyl)-3H-indol-2-yl]phenoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58278732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).