tert-butyl N-[2-[3-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethyl]carbamate

C26H26N4O2S — CID 162655706

IUPACtert-butyl N-[2-[3-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCn1cc(-c2nc(-c3c[nH]c4ccccc34)cs2)c2ccccc21
InChIInChI=1S/C26H26N4O2S/c1-26(2,3)32-25(31)27-12-13-30-15-20(18-9-5-7-11-23(18)30)24-29-22(16-33-24)19-14-28-21-10-6-4-8-17(19)21/h4-11,14-16,28H,12-13H2,1-3H3,(H,27,31)
InChIKeyUHAFCOLGJJDXCV-UHFFFAOYSA-N
MW458.59 g/mol
LogP6.44
Rot. Bonds5

About tert-butyl N-[2-[3-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethyl]carbamate

tert-butyl N-[2-[3-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethyl]carbamate (PubChem CID 162655706) has the molecular formula C26H26N4O2S and a molecular weight of 458.59 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethyl]carbamate
PubChem CID162655706
Molecular FormulaC26H26N4O2S
Molecular Weight458.59 g/mol
Exact Mass458.18
IUPAC Nametert-butyl N-[2-[3-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCn1cc(-c2nc(-c3c[nH]c4ccccc34)cs2)c2ccccc21
InChIInChI=1S/C26H26N4O2S/c1-26(2,3)32-25(31)27-12-13-30-15-20(18-9-5-7-11-23(18)30)24-29-22(16-33-24)19-14-28-21-10-6-4-8-17(19)21/h4-11,14-16,28H,12-13H2,1-3H3,(H,27,31)
InChIKeyUHAFCOLGJJDXCV-UHFFFAOYSA-N
XLogP6.44
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.59
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethyl]carbamate (CID 162655706) is tert-butyl N-[2-[3-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCn1cc(-c2nc(-c3c[nH]c4ccccc34)cs2)c2ccccc21.
What is the InChIKey of tert-butyl N-[2-[3-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethyl]carbamate?
The InChIKey is UHAFCOLGJJDXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2S/c1-26(2,3)32-25(31)27-12-13-30-15-20(18-9-5-7-11-23(18)30)24-29-22(16-33-24)19-14-28-21-10-6-4-8-17(19)21/h4-11,14-16,28H,12-13H2,1-3H3,(H,27,31).
What are the key properties of tert-butyl N-[2-[3-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethyl]carbamate?
tert-butyl N-[2-[3-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethyl]carbamate has a molecular weight of 458.59 g/mol, XLogP of 6.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethyl]carbamate is sourced from PubChem (CID 162655706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).