3,3-bis[5-tert-butyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1-(2-piperazin-1-ylethyl)indol-2-one

C48H71N7O3 — CID 121289626

IUPAC3,3-bis[5-tert-butyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1-(2-piperazin-1-ylethyl)indol-2-one
SMILESCN1CCN(CCOc2ccc(C(C)(C)C)cc2C2(c3cc(C(C)(C)C)ccc3OCCN3CCN(C)CC3)C(=O)N(CCN3CCNCC3)c3ccccc32)CC1
InChIInChI=1S/C48H71N7O3/c1-46(2,3)37-13-15-43(57-33-31-53-25-21-50(7)22-26-53)40(35-37)48(39-11-9-10-12-42(39)55(45(48)56)30-29-52-19-17-49-18-20-52)41-36-38(47(4,5)6)14-16-44(41)58-34-32-54-27-23-51(8)24-28-54/h9-16,35-36,49H,17-34H2,1-8H3
InChIKeyUDQQHEKTQMSJQU-UHFFFAOYSA-N
MW794.14 g/mol
LogP5.12
Rot. Bonds13

About 3,3-bis[5-tert-butyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1-(2-piperazin-1-ylethyl)indol-2-one

3,3-bis[5-tert-butyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1-(2-piperazin-1-ylethyl)indol-2-one (PubChem CID 121289626) has the molecular formula C48H71N7O3 and a molecular weight of 794.14 g/mol. Its IUPAC name is 3,3-bis[5-tert-butyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1-(2-piperazin-1-ylethyl)indol-2-one.

Molecular Properties

Compound Name3,3-bis[5-tert-butyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1-(2-piperazin-1-ylethyl)indol-2-one
PubChem CID121289626
Molecular FormulaC48H71N7O3
Molecular Weight794.14 g/mol
Exact Mass793.56
IUPAC Name3,3-bis[5-tert-butyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1-(2-piperazin-1-ylethyl)indol-2-one
SMILESCN1CCN(CCOc2ccc(C(C)(C)C)cc2C2(c3cc(C(C)(C)C)ccc3OCCN3CCN(C)CC3)C(=O)N(CCN3CCNCC3)c3ccccc32)CC1
InChIInChI=1S/C48H71N7O3/c1-46(2,3)37-13-15-43(57-33-31-53-25-21-50(7)22-26-53)40(35-37)48(39-11-9-10-12-42(39)55(45(48)56)30-29-52-19-17-49-18-20-52)41-36-38(47(4,5)6)14-16-44(41)58-34-32-54-27-23-51(8)24-28-54/h9-16,35-36,49H,17-34H2,1-8H3
InChIKeyUDQQHEKTQMSJQU-UHFFFAOYSA-N
XLogP5.12
TPSA67.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.14
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis[5-tert-butyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1-(2-piperazin-1-ylethyl)indol-2-one?
The IUPAC name of 3,3-bis[5-tert-butyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1-(2-piperazin-1-ylethyl)indol-2-one (CID 121289626) is 3,3-bis[5-tert-butyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1-(2-piperazin-1-ylethyl)indol-2-one.
What is the SMILES notation for 3,3-bis[5-tert-butyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1-(2-piperazin-1-ylethyl)indol-2-one?
The canonical SMILES for 3,3-bis[5-tert-butyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1-(2-piperazin-1-ylethyl)indol-2-one is CN1CCN(CCOc2ccc(C(C)(C)C)cc2C2(c3cc(C(C)(C)C)ccc3OCCN3CCN(C)CC3)C(=O)N(CCN3CCNCC3)c3ccccc32)CC1.
What is the InChIKey of 3,3-bis[5-tert-butyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1-(2-piperazin-1-ylethyl)indol-2-one?
The InChIKey is UDQQHEKTQMSJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H71N7O3/c1-46(2,3)37-13-15-43(57-33-31-53-25-21-50(7)22-26-53)40(35-37)48(39-11-9-10-12-42(39)55(45(48)56)30-29-52-19-17-49-18-20-52)41-36-38(47(4,5)6)14-16-44(41)58-34-32-54-27-23-51(8)24-28-54/h9-16,35-36,49H,17-34H2,1-8H3.
What are the key properties of 3,3-bis[5-tert-butyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1-(2-piperazin-1-ylethyl)indol-2-one?
3,3-bis[5-tert-butyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1-(2-piperazin-1-ylethyl)indol-2-one has a molecular weight of 794.14 g/mol, XLogP of 5.12, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis[5-tert-butyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1-(2-piperazin-1-ylethyl)indol-2-one is sourced from PubChem (CID 121289626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).