3,3-bis[5-tert-butyl-2-[2-(dimethylamino)ethoxy]phenyl]-1-[2-(dimethylamino)ethyl]indol-2-one

C40H58N4O3 — CID 73425566

IUPAC3,3-bis[5-tert-butyl-2-[2-(dimethylamino)ethoxy]phenyl]-1-[2-(dimethylamino)ethyl]indol-2-one
SMILESCN(C)CCOc1ccc(C(C)(C)C)cc1C1(c2cc(C(C)(C)C)ccc2OCCN(C)C)C(=O)N(CCN(C)C)c2ccccc21
InChIInChI=1S/C40H58N4O3/c1-38(2,3)29-17-19-35(46-25-23-42(9)10)32(27-29)40(31-15-13-14-16-34(31)44(37(40)45)22-21-41(7)8)33-28-30(39(4,5)6)18-20-36(33)47-26-24-43(11)12/h13-20,27-28H,21-26H2,1-12H3
InChIKeyXODJMEDVBLYJQD-UHFFFAOYSA-N
MW642.93 g/mol
LogP6.41
Rot. Bonds13

About 3,3-bis[5-tert-butyl-2-[2-(dimethylamino)ethoxy]phenyl]-1-[2-(dimethylamino)ethyl]indol-2-one

3,3-bis[5-tert-butyl-2-[2-(dimethylamino)ethoxy]phenyl]-1-[2-(dimethylamino)ethyl]indol-2-one (PubChem CID 73425566) has the molecular formula C40H58N4O3 and a molecular weight of 642.93 g/mol. Its IUPAC name is 3,3-bis[5-tert-butyl-2-[2-(dimethylamino)ethoxy]phenyl]-1-[2-(dimethylamino)ethyl]indol-2-one.

Molecular Properties

Compound Name3,3-bis[5-tert-butyl-2-[2-(dimethylamino)ethoxy]phenyl]-1-[2-(dimethylamino)ethyl]indol-2-one
PubChem CID73425566
Molecular FormulaC40H58N4O3
Molecular Weight642.93 g/mol
Exact Mass642.45
IUPAC Name3,3-bis[5-tert-butyl-2-[2-(dimethylamino)ethoxy]phenyl]-1-[2-(dimethylamino)ethyl]indol-2-one
SMILESCN(C)CCOc1ccc(C(C)(C)C)cc1C1(c2cc(C(C)(C)C)ccc2OCCN(C)C)C(=O)N(CCN(C)C)c2ccccc21
InChIInChI=1S/C40H58N4O3/c1-38(2,3)29-17-19-35(46-25-23-42(9)10)32(27-29)40(31-15-13-14-16-34(31)44(37(40)45)22-21-41(7)8)33-28-30(39(4,5)6)18-20-36(33)47-26-24-43(11)12/h13-20,27-28H,21-26H2,1-12H3
InChIKeyXODJMEDVBLYJQD-UHFFFAOYSA-N
XLogP6.41
TPSA48.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.93
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis[5-tert-butyl-2-[2-(dimethylamino)ethoxy]phenyl]-1-[2-(dimethylamino)ethyl]indol-2-one?
The IUPAC name of 3,3-bis[5-tert-butyl-2-[2-(dimethylamino)ethoxy]phenyl]-1-[2-(dimethylamino)ethyl]indol-2-one (CID 73425566) is 3,3-bis[5-tert-butyl-2-[2-(dimethylamino)ethoxy]phenyl]-1-[2-(dimethylamino)ethyl]indol-2-one.
What is the SMILES notation for 3,3-bis[5-tert-butyl-2-[2-(dimethylamino)ethoxy]phenyl]-1-[2-(dimethylamino)ethyl]indol-2-one?
The canonical SMILES for 3,3-bis[5-tert-butyl-2-[2-(dimethylamino)ethoxy]phenyl]-1-[2-(dimethylamino)ethyl]indol-2-one is CN(C)CCOc1ccc(C(C)(C)C)cc1C1(c2cc(C(C)(C)C)ccc2OCCN(C)C)C(=O)N(CCN(C)C)c2ccccc21.
What is the InChIKey of 3,3-bis[5-tert-butyl-2-[2-(dimethylamino)ethoxy]phenyl]-1-[2-(dimethylamino)ethyl]indol-2-one?
The InChIKey is XODJMEDVBLYJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H58N4O3/c1-38(2,3)29-17-19-35(46-25-23-42(9)10)32(27-29)40(31-15-13-14-16-34(31)44(37(40)45)22-21-41(7)8)33-28-30(39(4,5)6)18-20-36(33)47-26-24-43(11)12/h13-20,27-28H,21-26H2,1-12H3.
What are the key properties of 3,3-bis[5-tert-butyl-2-[2-(dimethylamino)ethoxy]phenyl]-1-[2-(dimethylamino)ethyl]indol-2-one?
3,3-bis[5-tert-butyl-2-[2-(dimethylamino)ethoxy]phenyl]-1-[2-(dimethylamino)ethyl]indol-2-one has a molecular weight of 642.93 g/mol, XLogP of 6.41, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis[5-tert-butyl-2-[2-(dimethylamino)ethoxy]phenyl]-1-[2-(dimethylamino)ethyl]indol-2-one is sourced from PubChem (CID 73425566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).