tert-butyl 2-(2-morpholin-4-ylpyrimidin-5-yl)indole-1-carboxylate

C21H24N4O3 — CID 134464423

IUPACtert-butyl 2-(2-morpholin-4-ylpyrimidin-5-yl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2cnc(N3CCOCC3)nc2)cc2ccccc21
InChIInChI=1S/C21H24N4O3/c1-21(2,3)28-20(26)25-17-7-5-4-6-15(17)12-18(25)16-13-22-19(23-14-16)24-8-10-27-11-9-24/h4-7,12-14H,8-11H2,1-3H3
InChIKeyNCWJHUCXZCMZCM-UHFFFAOYSA-N
MW380.45 g/mol
LogP3.72
Rot. Bonds2

About tert-butyl 2-(2-morpholin-4-ylpyrimidin-5-yl)indole-1-carboxylate

tert-butyl 2-(2-morpholin-4-ylpyrimidin-5-yl)indole-1-carboxylate (PubChem CID 134464423) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is tert-butyl 2-(2-morpholin-4-ylpyrimidin-5-yl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-morpholin-4-ylpyrimidin-5-yl)indole-1-carboxylate
PubChem CID134464423
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Nametert-butyl 2-(2-morpholin-4-ylpyrimidin-5-yl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2cnc(N3CCOCC3)nc2)cc2ccccc21
InChIInChI=1S/C21H24N4O3/c1-21(2,3)28-20(26)25-17-7-5-4-6-15(17)12-18(25)16-13-22-19(23-14-16)24-8-10-27-11-9-24/h4-7,12-14H,8-11H2,1-3H3
InChIKeyNCWJHUCXZCMZCM-UHFFFAOYSA-N
XLogP3.72
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-morpholin-4-ylpyrimidin-5-yl)indole-1-carboxylate?
The IUPAC name of tert-butyl 2-(2-morpholin-4-ylpyrimidin-5-yl)indole-1-carboxylate (CID 134464423) is tert-butyl 2-(2-morpholin-4-ylpyrimidin-5-yl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(2-morpholin-4-ylpyrimidin-5-yl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 2-(2-morpholin-4-ylpyrimidin-5-yl)indole-1-carboxylate is CC(C)(C)OC(=O)n1c(-c2cnc(N3CCOCC3)nc2)cc2ccccc21.
What is the InChIKey of tert-butyl 2-(2-morpholin-4-ylpyrimidin-5-yl)indole-1-carboxylate?
The InChIKey is NCWJHUCXZCMZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-21(2,3)28-20(26)25-17-7-5-4-6-15(17)12-18(25)16-13-22-19(23-14-16)24-8-10-27-11-9-24/h4-7,12-14H,8-11H2,1-3H3.
What are the key properties of tert-butyl 2-(2-morpholin-4-ylpyrimidin-5-yl)indole-1-carboxylate?
tert-butyl 2-(2-morpholin-4-ylpyrimidin-5-yl)indole-1-carboxylate has a molecular weight of 380.45 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-morpholin-4-ylpyrimidin-5-yl)indole-1-carboxylate is sourced from PubChem (CID 134464423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).