tert-butyl 3-[4-[1-(2-methoxyethyl)indol-3-yl]-1,3-thiazol-2-yl]indole-1-carboxylate

C27H27N3O3S — CID 162649530

IUPACtert-butyl 3-[4-[1-(2-methoxyethyl)indol-3-yl]-1,3-thiazol-2-yl]indole-1-carboxylate
SMILESCOCCn1cc(-c2csc(-c3cn(C(=O)OC(C)(C)C)c4ccccc34)n2)c2ccccc21
InChIInChI=1S/C27H27N3O3S/c1-27(2,3)33-26(31)30-16-21(19-10-6-8-12-24(19)30)25-28-22(17-34-25)20-15-29(13-14-32-4)23-11-7-5-9-18(20)23/h5-12,15-17H,13-14H2,1-4H3
InChIKeyJKHNJTFRQSIDPZ-UHFFFAOYSA-N
MW473.60 g/mol
LogP6.82
Rot. Bonds5

About tert-butyl 3-[4-[1-(2-methoxyethyl)indol-3-yl]-1,3-thiazol-2-yl]indole-1-carboxylate

tert-butyl 3-[4-[1-(2-methoxyethyl)indol-3-yl]-1,3-thiazol-2-yl]indole-1-carboxylate (PubChem CID 162649530) has the molecular formula C27H27N3O3S and a molecular weight of 473.60 g/mol. Its IUPAC name is tert-butyl 3-[4-[1-(2-methoxyethyl)indol-3-yl]-1,3-thiazol-2-yl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[1-(2-methoxyethyl)indol-3-yl]-1,3-thiazol-2-yl]indole-1-carboxylate
PubChem CID162649530
Molecular FormulaC27H27N3O3S
Molecular Weight473.60 g/mol
Exact Mass473.18
IUPAC Nametert-butyl 3-[4-[1-(2-methoxyethyl)indol-3-yl]-1,3-thiazol-2-yl]indole-1-carboxylate
SMILESCOCCn1cc(-c2csc(-c3cn(C(=O)OC(C)(C)C)c4ccccc34)n2)c2ccccc21
InChIInChI=1S/C27H27N3O3S/c1-27(2,3)33-26(31)30-16-21(19-10-6-8-12-24(19)30)25-28-22(17-34-25)20-15-29(13-14-32-4)23-11-7-5-9-18(20)23/h5-12,15-17H,13-14H2,1-4H3
InChIKeyJKHNJTFRQSIDPZ-UHFFFAOYSA-N
XLogP6.82
TPSA58.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.60
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[1-(2-methoxyethyl)indol-3-yl]-1,3-thiazol-2-yl]indole-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[1-(2-methoxyethyl)indol-3-yl]-1,3-thiazol-2-yl]indole-1-carboxylate (CID 162649530) is tert-butyl 3-[4-[1-(2-methoxyethyl)indol-3-yl]-1,3-thiazol-2-yl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[1-(2-methoxyethyl)indol-3-yl]-1,3-thiazol-2-yl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[1-(2-methoxyethyl)indol-3-yl]-1,3-thiazol-2-yl]indole-1-carboxylate is COCCn1cc(-c2csc(-c3cn(C(=O)OC(C)(C)C)c4ccccc34)n2)c2ccccc21.
What is the InChIKey of tert-butyl 3-[4-[1-(2-methoxyethyl)indol-3-yl]-1,3-thiazol-2-yl]indole-1-carboxylate?
The InChIKey is JKHNJTFRQSIDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3S/c1-27(2,3)33-26(31)30-16-21(19-10-6-8-12-24(19)30)25-28-22(17-34-25)20-15-29(13-14-32-4)23-11-7-5-9-18(20)23/h5-12,15-17H,13-14H2,1-4H3.
What are the key properties of tert-butyl 3-[4-[1-(2-methoxyethyl)indol-3-yl]-1,3-thiazol-2-yl]indole-1-carboxylate?
tert-butyl 3-[4-[1-(2-methoxyethyl)indol-3-yl]-1,3-thiazol-2-yl]indole-1-carboxylate has a molecular weight of 473.60 g/mol, XLogP of 6.82, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[1-(2-methoxyethyl)indol-3-yl]-1,3-thiazol-2-yl]indole-1-carboxylate is sourced from PubChem (CID 162649530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).