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

C42H59N5O3 — CID 121289625

IUPAC3,3-bis[5-tert-butyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-indol-2-one
SMILESCN1CCN(CCOc2ccc(C(C)(C)C)cc2C2(c3cc(C(C)(C)C)ccc3OCCN3CCN(C)CC3)C(=O)Nc3ccccc32)CC1
InChIInChI=1S/C42H59N5O3/c1-40(2,3)31-13-15-37(49-27-25-46-21-17-44(7)18-22-46)34(29-31)42(33-11-9-10-12-36(33)43-39(42)48)35-30-32(41(4,5)6)14-16-38(35)50-28-26-47-23-19-45(8)20-24-47/h9-16,29-30H,17-28H2,1-8H3,(H,43,48)
InChIKeyFQFRWURQQFSMFP-UHFFFAOYSA-N
MW681.97 g/mol
LogP5.82
Rot. Bonds10

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

3,3-bis[5-tert-butyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-indol-2-one (PubChem CID 121289625) has the molecular formula C42H59N5O3 and a molecular weight of 681.97 g/mol. Its IUPAC name is 3,3-bis[5-tert-butyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-indol-2-one.

Molecular Properties

Compound Name3,3-bis[5-tert-butyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-indol-2-one
PubChem CID121289625
Molecular FormulaC42H59N5O3
Molecular Weight681.97 g/mol
Exact Mass681.46
IUPAC Name3,3-bis[5-tert-butyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-indol-2-one
SMILESCN1CCN(CCOc2ccc(C(C)(C)C)cc2C2(c3cc(C(C)(C)C)ccc3OCCN3CCN(C)CC3)C(=O)Nc3ccccc32)CC1
InChIInChI=1S/C42H59N5O3/c1-40(2,3)31-13-15-37(49-27-25-46-21-17-44(7)18-22-46)34(29-31)42(33-11-9-10-12-36(33)43-39(42)48)35-30-32(41(4,5)6)14-16-38(35)50-28-26-47-23-19-45(8)20-24-47/h9-16,29-30H,17-28H2,1-8H3,(H,43,48)
InChIKeyFQFRWURQQFSMFP-UHFFFAOYSA-N
XLogP5.82
TPSA60.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.97
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3,3-bis[5-tert-butyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-indol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3-bis[5-tert-butyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-indol-2-one?
The IUPAC name of 3,3-bis[5-tert-butyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-indol-2-one (CID 121289625) is 3,3-bis[5-tert-butyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-indol-2-one.
What is the SMILES notation for 3,3-bis[5-tert-butyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-indol-2-one?
The canonical SMILES for 3,3-bis[5-tert-butyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-indol-2-one is CN1CCN(CCOc2ccc(C(C)(C)C)cc2C2(c3cc(C(C)(C)C)ccc3OCCN3CCN(C)CC3)C(=O)Nc3ccccc32)CC1.
What is the InChIKey of 3,3-bis[5-tert-butyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-indol-2-one?
The InChIKey is FQFRWURQQFSMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H59N5O3/c1-40(2,3)31-13-15-37(49-27-25-46-21-17-44(7)18-22-46)34(29-31)42(33-11-9-10-12-36(33)43-39(42)48)35-30-32(41(4,5)6)14-16-38(35)50-28-26-47-23-19-45(8)20-24-47/h9-16,29-30H,17-28H2,1-8H3,(H,43,48).
What are the key properties of 3,3-bis[5-tert-butyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-indol-2-one?
3,3-bis[5-tert-butyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-indol-2-one has a molecular weight of 681.97 g/mol, XLogP of 5.82, 10 rotatable bonds, 1 hydrogen bond donors, and 7 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]-1H-indol-2-one is sourced from PubChem (CID 121289625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).