3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-3-(4-methoxyphenyl)-5-(trifluoromethoxy)-1H-indol-2-one

C32H35F3N2O5 — CID 73346441

IUPAC3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-3-(4-methoxyphenyl)-5-(trifluoromethoxy)-1H-indol-2-one
SMILESCOc1ccc(C2(c3cc(C(C)(C)C)ccc3OCCN3CCOCC3)C(=O)Nc3ccc(OC(F)(F)F)cc32)cc1
InChIInChI=1S/C32H35F3N2O5/c1-30(2,3)22-7-12-28(41-18-15-37-13-16-40-17-14-37)26(19-22)31(21-5-8-23(39-4)9-6-21)25-20-24(42-32(33,34)35)10-11-27(25)36-29(31)38/h5-12,19-20H,13-18H2,1-4H3,(H,36,38)
InChIKeyIOEYKTOUNLCPRA-UHFFFAOYSA-N
MW584.64 g/mol
LogP5.89
Rot. Bonds8

About 3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-3-(4-methoxyphenyl)-5-(trifluoromethoxy)-1H-indol-2-one

3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-3-(4-methoxyphenyl)-5-(trifluoromethoxy)-1H-indol-2-one (PubChem CID 73346441) has the molecular formula C32H35F3N2O5 and a molecular weight of 584.64 g/mol. Its IUPAC name is 3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-3-(4-methoxyphenyl)-5-(trifluoromethoxy)-1H-indol-2-one.

Molecular Properties

Compound Name3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-3-(4-methoxyphenyl)-5-(trifluoromethoxy)-1H-indol-2-one
PubChem CID73346441
Molecular FormulaC32H35F3N2O5
Molecular Weight584.64 g/mol
Exact Mass584.25
IUPAC Name3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-3-(4-methoxyphenyl)-5-(trifluoromethoxy)-1H-indol-2-one
SMILESCOc1ccc(C2(c3cc(C(C)(C)C)ccc3OCCN3CCOCC3)C(=O)Nc3ccc(OC(F)(F)F)cc32)cc1
InChIInChI=1S/C32H35F3N2O5/c1-30(2,3)22-7-12-28(41-18-15-37-13-16-40-17-14-37)26(19-22)31(21-5-8-23(39-4)9-6-21)25-20-24(42-32(33,34)35)10-11-27(25)36-29(31)38/h5-12,19-20H,13-18H2,1-4H3,(H,36,38)
InChIKeyIOEYKTOUNLCPRA-UHFFFAOYSA-N
XLogP5.89
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.64
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-3-(4-methoxyphenyl)-5-(trifluoromethoxy)-1H-indol-2-one?
The IUPAC name of 3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-3-(4-methoxyphenyl)-5-(trifluoromethoxy)-1H-indol-2-one (CID 73346441) is 3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-3-(4-methoxyphenyl)-5-(trifluoromethoxy)-1H-indol-2-one.
What is the SMILES notation for 3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-3-(4-methoxyphenyl)-5-(trifluoromethoxy)-1H-indol-2-one?
The canonical SMILES for 3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-3-(4-methoxyphenyl)-5-(trifluoromethoxy)-1H-indol-2-one is COc1ccc(C2(c3cc(C(C)(C)C)ccc3OCCN3CCOCC3)C(=O)Nc3ccc(OC(F)(F)F)cc32)cc1.
What is the InChIKey of 3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-3-(4-methoxyphenyl)-5-(trifluoromethoxy)-1H-indol-2-one?
The InChIKey is IOEYKTOUNLCPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N2O5/c1-30(2,3)22-7-12-28(41-18-15-37-13-16-40-17-14-37)26(19-22)31(21-5-8-23(39-4)9-6-21)25-20-24(42-32(33,34)35)10-11-27(25)36-29(31)38/h5-12,19-20H,13-18H2,1-4H3,(H,36,38).
What are the key properties of 3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-3-(4-methoxyphenyl)-5-(trifluoromethoxy)-1H-indol-2-one?
3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-3-(4-methoxyphenyl)-5-(trifluoromethoxy)-1H-indol-2-one has a molecular weight of 584.64 g/mol, XLogP of 5.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-3-(4-methoxyphenyl)-5-(trifluoromethoxy)-1H-indol-2-one is sourced from PubChem (CID 73346441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).