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

C26H27N5O2S — CID 155815345

IUPACtert-butyl N-[2-[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)c4ccccc34)n2)c2cccnc21
InChIInChI=1S/C26H27N5O2S/c1-26(2,3)33-25(32)28-12-13-31-15-20(17-8-5-6-10-22(17)31)24-29-21(16-34-24)19-14-30(4)23-18(19)9-7-11-27-23/h5-11,14-16H,12-13H2,1-4H3,(H,28,32)
InChIKeyJQRSAQSLAYTPSB-UHFFFAOYSA-N
MW473.60 g/mol
LogP5.84
Rot. Bonds5

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

tert-butyl N-[2-[3-[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethyl]carbamate (PubChem CID 155815345) has the molecular formula C26H27N5O2S and a molecular weight of 473.60 g/mol. Its IUPAC name is tert-butyl N-[2-[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-[3-[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethyl]carbamate
PubChem CID155815345
Molecular FormulaC26H27N5O2S
Molecular Weight473.60 g/mol
Exact Mass473.19
IUPAC Nametert-butyl N-[2-[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)c4ccccc34)n2)c2cccnc21
InChIInChI=1S/C26H27N5O2S/c1-26(2,3)33-25(32)28-12-13-31-15-20(17-8-5-6-10-22(17)31)24-29-21(16-34-24)19-14-30(4)23-18(19)9-7-11-27-23/h5-11,14-16H,12-13H2,1-4H3,(H,28,32)
InChIKeyJQRSAQSLAYTPSB-UHFFFAOYSA-N
XLogP5.84
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.60
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[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-[3-[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethyl]carbamate (CID 155815345) is tert-butyl N-[2-[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-[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-[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)c4ccccc34)n2)c2cccnc21.
What is the InChIKey of tert-butyl N-[2-[3-[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethyl]carbamate?
The InChIKey is JQRSAQSLAYTPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2S/c1-26(2,3)33-25(32)28-12-13-31-15-20(17-8-5-6-10-22(17)31)24-29-21(16-34-24)19-14-30(4)23-18(19)9-7-11-27-23/h5-11,14-16H,12-13H2,1-4H3,(H,28,32).
What are the key properties of tert-butyl N-[2-[3-[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethyl]carbamate?
tert-butyl N-[2-[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 473.60 g/mol, XLogP of 5.84, 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-[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 155815345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).