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

C32H39N3O3 — CID 73355529

IUPAC3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-3-[4-(dimethylamino)phenyl]-1H-indol-2-one
SMILESCN(C)c1ccc(C2(c3cc(C(C)(C)C)ccc3OCCN3CCOCC3)C(=O)Nc3ccccc32)cc1
InChIInChI=1S/C32H39N3O3/c1-31(2,3)24-12-15-29(38-21-18-35-16-19-37-20-17-35)27(22-24)32(23-10-13-25(14-11-23)34(4)5)26-8-6-7-9-28(26)33-30(32)36/h6-15,22H,16-21H2,1-5H3,(H,33,36)
InChIKeyOSGJVWISNDQDJK-UHFFFAOYSA-N
MW513.68 g/mol
LogP5.05
Rot. Bonds7

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

3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-3-[4-(dimethylamino)phenyl]-1H-indol-2-one (PubChem CID 73355529) has the molecular formula C32H39N3O3 and a molecular weight of 513.68 g/mol. Its IUPAC name is 3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-3-[4-(dimethylamino)phenyl]-1H-indol-2-one.

Molecular Properties

Compound Name3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-3-[4-(dimethylamino)phenyl]-1H-indol-2-one
PubChem CID73355529
Molecular FormulaC32H39N3O3
Molecular Weight513.68 g/mol
Exact Mass513.30
IUPAC Name3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-3-[4-(dimethylamino)phenyl]-1H-indol-2-one
SMILESCN(C)c1ccc(C2(c3cc(C(C)(C)C)ccc3OCCN3CCOCC3)C(=O)Nc3ccccc32)cc1
InChIInChI=1S/C32H39N3O3/c1-31(2,3)24-12-15-29(38-21-18-35-16-19-37-20-17-35)27(22-24)32(23-10-13-25(14-11-23)34(4)5)26-8-6-7-9-28(26)33-30(32)36/h6-15,22H,16-21H2,1-5H3,(H,33,36)
InChIKeyOSGJVWISNDQDJK-UHFFFAOYSA-N
XLogP5.05
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.68
LogP ≤ 55.05
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-[4-(dimethylamino)phenyl]-1H-indol-2-one?
The IUPAC name of 3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-3-[4-(dimethylamino)phenyl]-1H-indol-2-one (CID 73355529) is 3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-3-[4-(dimethylamino)phenyl]-1H-indol-2-one.
What is the SMILES notation for 3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-3-[4-(dimethylamino)phenyl]-1H-indol-2-one?
The canonical SMILES for 3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-3-[4-(dimethylamino)phenyl]-1H-indol-2-one is CN(C)c1ccc(C2(c3cc(C(C)(C)C)ccc3OCCN3CCOCC3)C(=O)Nc3ccccc32)cc1.
What is the InChIKey of 3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-3-[4-(dimethylamino)phenyl]-1H-indol-2-one?
The InChIKey is OSGJVWISNDQDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O3/c1-31(2,3)24-12-15-29(38-21-18-35-16-19-37-20-17-35)27(22-24)32(23-10-13-25(14-11-23)34(4)5)26-8-6-7-9-28(26)33-30(32)36/h6-15,22H,16-21H2,1-5H3,(H,33,36).
What are the key properties of 3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-3-[4-(dimethylamino)phenyl]-1H-indol-2-one?
3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-3-[4-(dimethylamino)phenyl]-1H-indol-2-one has a molecular weight of 513.68 g/mol, XLogP of 5.05, 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-[4-(dimethylamino)phenyl]-1H-indol-2-one is sourced from PubChem (CID 73355529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).