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

C25H25N5O2S — CID 155807465

IUPACtert-butyl N-[2-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCn1cc(-c2nc(-c3c[nH]c4ncccc34)cs2)c2ccccc21
InChIInChI=1S/C25H25N5O2S/c1-25(2,3)32-24(31)27-11-12-30-14-19(16-7-4-5-9-21(16)30)23-29-20(15-33-23)18-13-28-22-17(18)8-6-10-26-22/h4-10,13-15H,11-12H2,1-3H3,(H,26,28)(H,27,31)
InChIKeyXMMKPUCKVDHXBM-UHFFFAOYSA-N
MW459.58 g/mol
LogP5.83
Rot. Bonds5

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

tert-butyl N-[2-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethyl]carbamate (PubChem CID 155807465) has the molecular formula C25H25N5O2S and a molecular weight of 459.58 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethyl]carbamate
PubChem CID155807465
Molecular FormulaC25H25N5O2S
Molecular Weight459.58 g/mol
Exact Mass459.17
IUPAC Nametert-butyl N-[2-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCn1cc(-c2nc(-c3c[nH]c4ncccc34)cs2)c2ccccc21
InChIInChI=1S/C25H25N5O2S/c1-25(2,3)32-24(31)27-11-12-30-14-19(16-7-4-5-9-21(16)30)23-29-20(15-33-23)18-13-28-22-17(18)8-6-10-26-22/h4-10,13-15H,11-12H2,1-3H3,(H,26,28)(H,27,31)
InChIKeyXMMKPUCKVDHXBM-UHFFFAOYSA-N
XLogP5.83
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.58
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethyl]carbamate (CID 155807465) is tert-butyl N-[2-[3-[4-(1H-pyrrolo[2,3-b]pyridin-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-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCn1cc(-c2nc(-c3c[nH]c4ncccc34)cs2)c2ccccc21.
What is the InChIKey of tert-butyl N-[2-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethyl]carbamate?
The InChIKey is XMMKPUCKVDHXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2S/c1-25(2,3)32-24(31)27-11-12-30-14-19(16-7-4-5-9-21(16)30)23-29-20(15-33-23)18-13-28-22-17(18)8-6-10-26-22/h4-10,13-15H,11-12H2,1-3H3,(H,26,28)(H,27,31).
What are the key properties of tert-butyl N-[2-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethyl]carbamate?
tert-butyl N-[2-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethyl]carbamate has a molecular weight of 459.58 g/mol, XLogP of 5.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethyl]carbamate is sourced from PubChem (CID 155807465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).