3,3-bis[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-1-(2-morpholin-4-ylethyl)indol-2-one

C46H64N4O6 — CID 171349950

IUPAC3,3-bis[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-1-(2-morpholin-4-ylethyl)indol-2-one
SMILESCC(C)(C)c1ccc(OCCN2CCOCC2)c(C2(c3cc(C(C)(C)C)ccc3OCCN3CCOCC3)C(=O)N(CCN3CCOCC3)c3ccccc32)c1
InChIInChI=1S/C46H64N4O6/c1-44(2,3)35-11-13-41(55-31-23-48-19-27-53-28-20-48)38(33-35)46(37-9-7-8-10-40(37)50(43(46)51)16-15-47-17-25-52-26-18-47)39-34-36(45(4,5)6)12-14-42(39)56-32-24-49-21-29-54-30-22-49/h7-14,33-34H,15-32H2,1-6H3
InChIKeyRLKPRNKOOKXORF-UHFFFAOYSA-N
MW769.04 g/mol
LogP5.72
Rot. Bonds13

About 3,3-bis[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-1-(2-morpholin-4-ylethyl)indol-2-one

3,3-bis[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-1-(2-morpholin-4-ylethyl)indol-2-one (PubChem CID 171349950) has the molecular formula C46H64N4O6 and a molecular weight of 769.04 g/mol. Its IUPAC name is 3,3-bis[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-1-(2-morpholin-4-ylethyl)indol-2-one.

Molecular Properties

Compound Name3,3-bis[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-1-(2-morpholin-4-ylethyl)indol-2-one
PubChem CID171349950
Molecular FormulaC46H64N4O6
Molecular Weight769.04 g/mol
Exact Mass768.48
IUPAC Name3,3-bis[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-1-(2-morpholin-4-ylethyl)indol-2-one
SMILESCC(C)(C)c1ccc(OCCN2CCOCC2)c(C2(c3cc(C(C)(C)C)ccc3OCCN3CCOCC3)C(=O)N(CCN3CCOCC3)c3ccccc32)c1
InChIInChI=1S/C46H64N4O6/c1-44(2,3)35-11-13-41(55-31-23-48-19-27-53-28-20-48)38(33-35)46(37-9-7-8-10-40(37)50(43(46)51)16-15-47-17-25-52-26-18-47)39-34-36(45(4,5)6)12-14-42(39)56-32-24-49-21-29-54-30-22-49/h7-14,33-34H,15-32H2,1-6H3
InChIKeyRLKPRNKOOKXORF-UHFFFAOYSA-N
XLogP5.72
TPSA76.18 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.04
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-1-(2-morpholin-4-ylethyl)indol-2-one?
The IUPAC name of 3,3-bis[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-1-(2-morpholin-4-ylethyl)indol-2-one (CID 171349950) is 3,3-bis[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-1-(2-morpholin-4-ylethyl)indol-2-one.
What is the SMILES notation for 3,3-bis[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-1-(2-morpholin-4-ylethyl)indol-2-one?
The canonical SMILES for 3,3-bis[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-1-(2-morpholin-4-ylethyl)indol-2-one is CC(C)(C)c1ccc(OCCN2CCOCC2)c(C2(c3cc(C(C)(C)C)ccc3OCCN3CCOCC3)C(=O)N(CCN3CCOCC3)c3ccccc32)c1.
What is the InChIKey of 3,3-bis[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-1-(2-morpholin-4-ylethyl)indol-2-one?
The InChIKey is RLKPRNKOOKXORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H64N4O6/c1-44(2,3)35-11-13-41(55-31-23-48-19-27-53-28-20-48)38(33-35)46(37-9-7-8-10-40(37)50(43(46)51)16-15-47-17-25-52-26-18-47)39-34-36(45(4,5)6)12-14-42(39)56-32-24-49-21-29-54-30-22-49/h7-14,33-34H,15-32H2,1-6H3.
What are the key properties of 3,3-bis[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-1-(2-morpholin-4-ylethyl)indol-2-one?
3,3-bis[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-1-(2-morpholin-4-ylethyl)indol-2-one has a molecular weight of 769.04 g/mol, XLogP of 5.72, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-1-(2-morpholin-4-ylethyl)indol-2-one is sourced from PubChem (CID 171349950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).