3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-3-[4-(dimethylamino)phenyl]-6,7-difluoro-1H-indol-2-one

C32H37F2N3O3 — CID 73346442

IUPAC3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-3-[4-(dimethylamino)phenyl]-6,7-difluoro-1H-indol-2-one
SMILESCN(C)c1ccc(C2(c3cc(C(C)(C)C)ccc3OCCN3CCOCC3)C(=O)Nc3c2ccc(F)c3F)cc1
InChIInChI=1S/C32H37F2N3O3/c1-31(2,3)22-8-13-27(40-19-16-37-14-17-39-18-15-37)25(20-22)32(21-6-9-23(10-7-21)36(4)5)24-11-12-26(33)28(34)29(24)35-30(32)38/h6-13,20H,14-19H2,1-5H3,(H,35,38)
InChIKeyNWKSMCGZSJDMOF-UHFFFAOYSA-N
MW549.66 g/mol
LogP5.33
Rot. Bonds7

About 3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-3-[4-(dimethylamino)phenyl]-6,7-difluoro-1H-indol-2-one

3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-3-[4-(dimethylamino)phenyl]-6,7-difluoro-1H-indol-2-one (PubChem CID 73346442) has the molecular formula C32H37F2N3O3 and a molecular weight of 549.66 g/mol. Its IUPAC name is 3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-3-[4-(dimethylamino)phenyl]-6,7-difluoro-1H-indol-2-one.

Molecular Properties

Compound Name3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-3-[4-(dimethylamino)phenyl]-6,7-difluoro-1H-indol-2-one
PubChem CID73346442
Molecular FormulaC32H37F2N3O3
Molecular Weight549.66 g/mol
Exact Mass549.28
IUPAC Name3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-3-[4-(dimethylamino)phenyl]-6,7-difluoro-1H-indol-2-one
SMILESCN(C)c1ccc(C2(c3cc(C(C)(C)C)ccc3OCCN3CCOCC3)C(=O)Nc3c2ccc(F)c3F)cc1
InChIInChI=1S/C32H37F2N3O3/c1-31(2,3)22-8-13-27(40-19-16-37-14-17-39-18-15-37)25(20-22)32(21-6-9-23(10-7-21)36(4)5)24-11-12-26(33)28(34)29(24)35-30(32)38/h6-13,20H,14-19H2,1-5H3,(H,35,38)
InChIKeyNWKSMCGZSJDMOF-UHFFFAOYSA-N
XLogP5.33
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.66
LogP ≤ 55.33
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]-6,7-difluoro-1H-indol-2-one?
The IUPAC name of 3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-3-[4-(dimethylamino)phenyl]-6,7-difluoro-1H-indol-2-one (CID 73346442) is 3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-3-[4-(dimethylamino)phenyl]-6,7-difluoro-1H-indol-2-one.
What is the SMILES notation for 3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-3-[4-(dimethylamino)phenyl]-6,7-difluoro-1H-indol-2-one?
The canonical SMILES for 3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-3-[4-(dimethylamino)phenyl]-6,7-difluoro-1H-indol-2-one is CN(C)c1ccc(C2(c3cc(C(C)(C)C)ccc3OCCN3CCOCC3)C(=O)Nc3c2ccc(F)c3F)cc1.
What is the InChIKey of 3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-3-[4-(dimethylamino)phenyl]-6,7-difluoro-1H-indol-2-one?
The InChIKey is NWKSMCGZSJDMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F2N3O3/c1-31(2,3)22-8-13-27(40-19-16-37-14-17-39-18-15-37)25(20-22)32(21-6-9-23(10-7-21)36(4)5)24-11-12-26(33)28(34)29(24)35-30(32)38/h6-13,20H,14-19H2,1-5H3,(H,35,38).
What are the key properties of 3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-3-[4-(dimethylamino)phenyl]-6,7-difluoro-1H-indol-2-one?
3-[5-tert-butyl-2-(2-morpholin-4-ylethoxy)phenyl]-3-[4-(dimethylamino)phenyl]-6,7-difluoro-1H-indol-2-one has a molecular weight of 549.66 g/mol, XLogP of 5.33, 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]-6,7-difluoro-1H-indol-2-one is sourced from PubChem (CID 73346442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).