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

C44H62N4O3 — CID 90089335

IUPAC3,3-bis[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-1-[2-(dimethylamino)ethyl]indol-2-one
SMILESCN(C)CCN1C(=O)C(c2cc(C(C)(C)C)ccc2OCCN2CCCC2)(c2cc(C(C)(C)C)ccc2OCCN2CCCC2)c2ccccc21
InChIInChI=1S/C44H62N4O3/c1-42(2,3)33-17-19-39(50-29-27-46-21-11-12-22-46)36(31-33)44(35-15-9-10-16-38(35)48(41(44)49)26-25-45(7)8)37-32-34(43(4,5)6)18-20-40(37)51-30-28-47-23-13-14-24-47/h9-10,15-20,31-32H,11-14,21-30H2,1-8H3
InChIKeyWBEGQOGCLBJLEM-UHFFFAOYSA-N
MW695.00 g/mol
LogP7.47
Rot. Bonds13

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

3,3-bis[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-1-[2-(dimethylamino)ethyl]indol-2-one (PubChem CID 90089335) has the molecular formula C44H62N4O3 and a molecular weight of 695.00 g/mol. Its IUPAC name is 3,3-bis[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-1-[2-(dimethylamino)ethyl]indol-2-one.

Molecular Properties

Compound Name3,3-bis[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-1-[2-(dimethylamino)ethyl]indol-2-one
PubChem CID90089335
Molecular FormulaC44H62N4O3
Molecular Weight695.00 g/mol
Exact Mass694.48
IUPAC Name3,3-bis[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-1-[2-(dimethylamino)ethyl]indol-2-one
SMILESCN(C)CCN1C(=O)C(c2cc(C(C)(C)C)ccc2OCCN2CCCC2)(c2cc(C(C)(C)C)ccc2OCCN2CCCC2)c2ccccc21
InChIInChI=1S/C44H62N4O3/c1-42(2,3)33-17-19-39(50-29-27-46-21-11-12-22-46)36(31-33)44(35-15-9-10-16-38(35)48(41(44)49)26-25-45(7)8)37-32-34(43(4,5)6)18-20-40(37)51-30-28-47-23-13-14-24-47/h9-10,15-20,31-32H,11-14,21-30H2,1-8H3
InChIKeyWBEGQOGCLBJLEM-UHFFFAOYSA-N
XLogP7.47
TPSA48.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.00
LogP ≤ 57.47
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-pyrrolidin-1-ylethoxy)phenyl]-1-[2-(dimethylamino)ethyl]indol-2-one?
The IUPAC name of 3,3-bis[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-1-[2-(dimethylamino)ethyl]indol-2-one (CID 90089335) is 3,3-bis[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-1-[2-(dimethylamino)ethyl]indol-2-one.
What is the SMILES notation for 3,3-bis[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-1-[2-(dimethylamino)ethyl]indol-2-one?
The canonical SMILES for 3,3-bis[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-1-[2-(dimethylamino)ethyl]indol-2-one is CN(C)CCN1C(=O)C(c2cc(C(C)(C)C)ccc2OCCN2CCCC2)(c2cc(C(C)(C)C)ccc2OCCN2CCCC2)c2ccccc21.
What is the InChIKey of 3,3-bis[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-1-[2-(dimethylamino)ethyl]indol-2-one?
The InChIKey is WBEGQOGCLBJLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H62N4O3/c1-42(2,3)33-17-19-39(50-29-27-46-21-11-12-22-46)36(31-33)44(35-15-9-10-16-38(35)48(41(44)49)26-25-45(7)8)37-32-34(43(4,5)6)18-20-40(37)51-30-28-47-23-13-14-24-47/h9-10,15-20,31-32H,11-14,21-30H2,1-8H3.
What are the key properties of 3,3-bis[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-1-[2-(dimethylamino)ethyl]indol-2-one?
3,3-bis[5-tert-butyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-1-[2-(dimethylamino)ethyl]indol-2-one has a molecular weight of 695.00 g/mol, XLogP of 7.47, 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-pyrrolidin-1-ylethoxy)phenyl]-1-[2-(dimethylamino)ethyl]indol-2-one is sourced from PubChem (CID 90089335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).