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

C31H35FN2O4 — CID 73357075

IUPAC3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-3-(3-fluoro-4-methoxyphenyl)-1H-indol-2-one
SMILESCOc1ccc(C2(c3cc(C(C)(C)C)ccc3OCCN3CCOCC3)C(=O)Nc3ccccc32)cc1F
InChIInChI=1S/C31H35FN2O4/c1-30(2,3)21-9-11-27(38-18-15-34-13-16-37-17-14-34)24(19-21)31(22-10-12-28(36-4)25(32)20-22)23-7-5-6-8-26(23)33-29(31)35/h5-12,19-20H,13-18H2,1-4H3,(H,33,35)
InChIKeyZVJKFAZLWIPIPF-UHFFFAOYSA-N
MW518.63 g/mol
LogP5.13
Rot. Bonds7

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

3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-3-(3-fluoro-4-methoxyphenyl)-1H-indol-2-one (PubChem CID 73357075) has the molecular formula C31H35FN2O4 and a molecular weight of 518.63 g/mol. Its IUPAC name is 3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-3-(3-fluoro-4-methoxyphenyl)-1H-indol-2-one.

Molecular Properties

Compound Name3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-3-(3-fluoro-4-methoxyphenyl)-1H-indol-2-one
PubChem CID73357075
Molecular FormulaC31H35FN2O4
Molecular Weight518.63 g/mol
Exact Mass518.26
IUPAC Name3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-3-(3-fluoro-4-methoxyphenyl)-1H-indol-2-one
SMILESCOc1ccc(C2(c3cc(C(C)(C)C)ccc3OCCN3CCOCC3)C(=O)Nc3ccccc32)cc1F
InChIInChI=1S/C31H35FN2O4/c1-30(2,3)21-9-11-27(38-18-15-34-13-16-37-17-14-34)24(19-21)31(22-10-12-28(36-4)25(32)20-22)23-7-5-6-8-26(23)33-29(31)35/h5-12,19-20H,13-18H2,1-4H3,(H,33,35)
InChIKeyZVJKFAZLWIPIPF-UHFFFAOYSA-N
XLogP5.13
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.63
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-3-(3-fluoro-4-methoxyphenyl)-1H-indol-2-one?
The IUPAC name of 3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-3-(3-fluoro-4-methoxyphenyl)-1H-indol-2-one (CID 73357075) is 3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-3-(3-fluoro-4-methoxyphenyl)-1H-indol-2-one.
What is the SMILES notation for 3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-3-(3-fluoro-4-methoxyphenyl)-1H-indol-2-one?
The canonical SMILES for 3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-3-(3-fluoro-4-methoxyphenyl)-1H-indol-2-one is COc1ccc(C2(c3cc(C(C)(C)C)ccc3OCCN3CCOCC3)C(=O)Nc3ccccc32)cc1F.
What is the InChIKey of 3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-3-(3-fluoro-4-methoxyphenyl)-1H-indol-2-one?
The InChIKey is ZVJKFAZLWIPIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN2O4/c1-30(2,3)21-9-11-27(38-18-15-34-13-16-37-17-14-34)24(19-21)31(22-10-12-28(36-4)25(32)20-22)23-7-5-6-8-26(23)33-29(31)35/h5-12,19-20H,13-18H2,1-4H3,(H,33,35).
What are the key properties of 3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-3-(3-fluoro-4-methoxyphenyl)-1H-indol-2-one?
3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-3-(3-fluoro-4-methoxyphenyl)-1H-indol-2-one has a molecular weight of 518.63 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-3-(3-fluoro-4-methoxyphenyl)-1H-indol-2-one is sourced from PubChem (CID 73357075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).