tert-butyl 3,3,4-trimethyl-5-(morpholin-4-ylmethyl)-2H-indole-1-carboxylate

C21H32N2O3 — CID 90124324

IUPACtert-butyl 3,3,4-trimethyl-5-(morpholin-4-ylmethyl)-2H-indole-1-carboxylate
SMILESCc1c(CN2CCOCC2)ccc2c1C(C)(C)CN2C(=O)OC(C)(C)C
InChIInChI=1S/C21H32N2O3/c1-15-16(13-22-9-11-25-12-10-22)7-8-17-18(15)21(5,6)14-23(17)19(24)26-20(2,3)4/h7-8H,9-14H2,1-6H3
InChIKeyYZFXYFSYUGBILJ-UHFFFAOYSA-N
MW360.50 g/mol
LogP3.86
Rot. Bonds2

About tert-butyl 3,3,4-trimethyl-5-(morpholin-4-ylmethyl)-2H-indole-1-carboxylate

tert-butyl 3,3,4-trimethyl-5-(morpholin-4-ylmethyl)-2H-indole-1-carboxylate (PubChem CID 90124324) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is tert-butyl 3,3,4-trimethyl-5-(morpholin-4-ylmethyl)-2H-indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,3,4-trimethyl-5-(morpholin-4-ylmethyl)-2H-indole-1-carboxylate
PubChem CID90124324
Molecular FormulaC21H32N2O3
Molecular Weight360.50 g/mol
Exact Mass360.24
IUPAC Nametert-butyl 3,3,4-trimethyl-5-(morpholin-4-ylmethyl)-2H-indole-1-carboxylate
SMILESCc1c(CN2CCOCC2)ccc2c1C(C)(C)CN2C(=O)OC(C)(C)C
InChIInChI=1S/C21H32N2O3/c1-15-16(13-22-9-11-25-12-10-22)7-8-17-18(15)21(5,6)14-23(17)19(24)26-20(2,3)4/h7-8H,9-14H2,1-6H3
InChIKeyYZFXYFSYUGBILJ-UHFFFAOYSA-N
XLogP3.86
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3,4-trimethyl-5-(morpholin-4-ylmethyl)-2H-indole-1-carboxylate?
The IUPAC name of tert-butyl 3,3,4-trimethyl-5-(morpholin-4-ylmethyl)-2H-indole-1-carboxylate (CID 90124324) is tert-butyl 3,3,4-trimethyl-5-(morpholin-4-ylmethyl)-2H-indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3,3,4-trimethyl-5-(morpholin-4-ylmethyl)-2H-indole-1-carboxylate?
The canonical SMILES for tert-butyl 3,3,4-trimethyl-5-(morpholin-4-ylmethyl)-2H-indole-1-carboxylate is Cc1c(CN2CCOCC2)ccc2c1C(C)(C)CN2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3,3,4-trimethyl-5-(morpholin-4-ylmethyl)-2H-indole-1-carboxylate?
The InChIKey is YZFXYFSYUGBILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O3/c1-15-16(13-22-9-11-25-12-10-22)7-8-17-18(15)21(5,6)14-23(17)19(24)26-20(2,3)4/h7-8H,9-14H2,1-6H3.
What are the key properties of tert-butyl 3,3,4-trimethyl-5-(morpholin-4-ylmethyl)-2H-indole-1-carboxylate?
tert-butyl 3,3,4-trimethyl-5-(morpholin-4-ylmethyl)-2H-indole-1-carboxylate has a molecular weight of 360.50 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3,4-trimethyl-5-(morpholin-4-ylmethyl)-2H-indole-1-carboxylate is sourced from PubChem (CID 90124324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).