tert-butyl N-[2-[5-bromo-3-[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethyl]carbamate

C26H26BrN5O2S — CID 155815108

IUPACtert-butyl N-[2-[5-bromo-3-[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethyl]carbamate
SMILESCn1cc(-c2csc(-c3cn(CCNC(=O)OC(C)(C)C)c4ccc(Br)cc34)n2)c2cccnc21
InChIInChI=1S/C26H26BrN5O2S/c1-26(2,3)34-25(33)29-10-11-32-14-20(18-12-16(27)7-8-22(18)32)24-30-21(15-35-24)19-13-31(4)23-17(19)6-5-9-28-23/h5-9,12-15H,10-11H2,1-4H3,(H,29,33)
InChIKeyFJJQOAUHNIXCNO-UHFFFAOYSA-N
MW552.50 g/mol
LogP6.61
Rot. Bonds5

About tert-butyl N-[2-[5-bromo-3-[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethyl]carbamate

tert-butyl N-[2-[5-bromo-3-[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethyl]carbamate (PubChem CID 155815108) has the molecular formula C26H26BrN5O2S and a molecular weight of 552.50 g/mol. Its IUPAC name is tert-butyl N-[2-[5-bromo-3-[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[5-bromo-3-[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethyl]carbamate
PubChem CID155815108
Molecular FormulaC26H26BrN5O2S
Molecular Weight552.50 g/mol
Exact Mass551.10
IUPAC Nametert-butyl N-[2-[5-bromo-3-[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethyl]carbamate
SMILESCn1cc(-c2csc(-c3cn(CCNC(=O)OC(C)(C)C)c4ccc(Br)cc34)n2)c2cccnc21
InChIInChI=1S/C26H26BrN5O2S/c1-26(2,3)34-25(33)29-10-11-32-14-20(18-12-16(27)7-8-22(18)32)24-30-21(15-35-24)19-13-31(4)23-17(19)6-5-9-28-23/h5-9,12-15H,10-11H2,1-4H3,(H,29,33)
InChIKeyFJJQOAUHNIXCNO-UHFFFAOYSA-N
XLogP6.61
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.50
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[5-bromo-3-[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[5-bromo-3-[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethyl]carbamate (CID 155815108) is tert-butyl N-[2-[5-bromo-3-[4-(1-methylpyrrolo[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-[5-bromo-3-[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[5-bromo-3-[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethyl]carbamate is Cn1cc(-c2csc(-c3cn(CCNC(=O)OC(C)(C)C)c4ccc(Br)cc34)n2)c2cccnc21.
What is the InChIKey of tert-butyl N-[2-[5-bromo-3-[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethyl]carbamate?
The InChIKey is FJJQOAUHNIXCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrN5O2S/c1-26(2,3)34-25(33)29-10-11-32-14-20(18-12-16(27)7-8-22(18)32)24-30-21(15-35-24)19-13-31(4)23-17(19)6-5-9-28-23/h5-9,12-15H,10-11H2,1-4H3,(H,29,33).
What are the key properties of tert-butyl N-[2-[5-bromo-3-[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethyl]carbamate?
tert-butyl N-[2-[5-bromo-3-[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethyl]carbamate has a molecular weight of 552.50 g/mol, XLogP of 6.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[5-bromo-3-[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethyl]carbamate is sourced from PubChem (CID 155815108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).