bis(tert-butyl indole-1-carboxylate);N,N-dimethylethanamine;4-ethylmorpholine

C36H54N4O5 — CID 123845567

IUPACbis(tert-butyl indole-1-carboxylate);N,N-dimethylethanamine;4-ethylmorpholine
SMILESCC(C)(C)OC(=O)n1ccc2ccccc21.CC(C)(C)OC(=O)n1ccc2ccccc21.CCN(C)C.CCN1CCOCC1
InChIInChI=1S/2C13H15NO2.C6H13NO.C4H11N/c2*1-13(2,3)16-12(15)14-9-8-10-6-4-5-7-11(10)14;1-2-7-3-5-8-6-4-7;1-4-5(2)3/h2*4-9H,1-3H3;2-6H2,1H3;4H2,1-3H3
InChIKeyAKGAGJUHHGCAIT-UHFFFAOYSA-N
MW622.85 g/mol
LogP7.76
Rot. Bonds2

About bis(tert-butyl indole-1-carboxylate);N,N-dimethylethanamine;4-ethylmorpholine

bis(tert-butyl indole-1-carboxylate);N,N-dimethylethanamine;4-ethylmorpholine (PubChem CID 123845567) has the molecular formula C36H54N4O5 and a molecular weight of 622.85 g/mol. Its IUPAC name is bis(tert-butyl indole-1-carboxylate);N,N-dimethylethanamine;4-ethylmorpholine.

Molecular Properties

Compound Namebis(tert-butyl indole-1-carboxylate);N,N-dimethylethanamine;4-ethylmorpholine
PubChem CID123845567
Molecular FormulaC36H54N4O5
Molecular Weight622.85 g/mol
Exact Mass622.41
IUPAC Namebis(tert-butyl indole-1-carboxylate);N,N-dimethylethanamine;4-ethylmorpholine
SMILESCC(C)(C)OC(=O)n1ccc2ccccc21.CC(C)(C)OC(=O)n1ccc2ccccc21.CCN(C)C.CCN1CCOCC1
InChIInChI=1S/2C13H15NO2.C6H13NO.C4H11N/c2*1-13(2,3)16-12(15)14-9-8-10-6-4-5-7-11(10)14;1-2-7-3-5-8-6-4-7;1-4-5(2)3/h2*4-9H,1-3H3;2-6H2,1H3;4H2,1-3H3
InChIKeyAKGAGJUHHGCAIT-UHFFFAOYSA-N
XLogP7.76
TPSA78.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.85
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

bis(tert-butyl indole-1-carboxylate);N-methyl-N-propylcyclohexanamine;4-propylmorpholine
CID 157324027
tert-butyl 5-(2-morpholin-4-ylethyl)indole-1-carboxylate
CID 66890074
tert-butyl furo[3,4-b]pyrrole-1-carboxylate
CID 168870620
tert-butyl 5-hydroxyindole-1-carboxylate
CID 22596220
tert-butyl (2S)-2-(indole-1-carbonyl)pyrrolidine-1-carboxylate
CID 177394660
1-[(2-methylpropan-2-yl)oxycarbonyl]indole-6-carboxylic acid
CID 22344502
4-indol-1-yl-N-(3-morpholin-4-ylpropyl)-4-oxobutanamide
CID 84557544
tert-butyl 4-oxoquinoline-1-carboxylate
CID 71540334
tert-butyl 5-formylindole-1-carboxylate
CID 11172622
tert-butyl 6-(hydroxymethyl)indole-1-carboxylate
CID 23560816
tert-butyl 5-(sulfanylcarbamoyl)indole-1-carboxylate
CID 91479013
N,N-dimethylacetamide;ethane;4-ethylmorpholine
CID 164557325

Frequently Asked Questions

What is the IUPAC name of bis(tert-butyl indole-1-carboxylate);N,N-dimethylethanamine;4-ethylmorpholine?
The IUPAC name of bis(tert-butyl indole-1-carboxylate);N,N-dimethylethanamine;4-ethylmorpholine (CID 123845567) is bis(tert-butyl indole-1-carboxylate);N,N-dimethylethanamine;4-ethylmorpholine.
What is the SMILES notation for bis(tert-butyl indole-1-carboxylate);N,N-dimethylethanamine;4-ethylmorpholine?
The canonical SMILES for bis(tert-butyl indole-1-carboxylate);N,N-dimethylethanamine;4-ethylmorpholine is CC(C)(C)OC(=O)n1ccc2ccccc21.CC(C)(C)OC(=O)n1ccc2ccccc21.CCN(C)C.CCN1CCOCC1.
What is the InChIKey of bis(tert-butyl indole-1-carboxylate);N,N-dimethylethanamine;4-ethylmorpholine?
The InChIKey is AKGAGJUHHGCAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H15NO2.C6H13NO.C4H11N/c2*1-13(2,3)16-12(15)14-9-8-10-6-4-5-7-11(10)14;1-2-7-3-5-8-6-4-7;1-4-5(2)3/h2*4-9H,1-3H3;2-6H2,1H3;4H2,1-3H3.
What are the key properties of bis(tert-butyl indole-1-carboxylate);N,N-dimethylethanamine;4-ethylmorpholine?
bis(tert-butyl indole-1-carboxylate);N,N-dimethylethanamine;4-ethylmorpholine has a molecular weight of 622.85 g/mol, XLogP of 7.76, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(tert-butyl indole-1-carboxylate);N,N-dimethylethanamine;4-ethylmorpholine is sourced from PubChem (CID 123845567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).