3,3-bis[5-tert-butyl-2-(2-piperazin-1-ylethoxy)phenyl]-1H-indol-2-one

C40H55N5O3 — CID 121289624

IUPAC3,3-bis[5-tert-butyl-2-(2-piperazin-1-ylethoxy)phenyl]-1H-indol-2-one
SMILESCC(C)(C)c1ccc(OCCN2CCNCC2)c(C2(c3cc(C(C)(C)C)ccc3OCCN3CCNCC3)C(=O)Nc3ccccc32)c1
InChIInChI=1S/C40H55N5O3/c1-38(2,3)29-11-13-35(47-25-23-44-19-15-41-16-20-44)32(27-29)40(31-9-7-8-10-34(31)43-37(40)46)33-28-30(39(4,5)6)12-14-36(33)48-26-24-45-21-17-42-18-22-45/h7-14,27-28,41-42H,15-26H2,1-6H3,(H,43,46)
InChIKeyPCNSXNJAOOZMIS-UHFFFAOYSA-N
MW653.91 g/mol
LogP5.14
Rot. Bonds10

About 3,3-bis[5-tert-butyl-2-(2-piperazin-1-ylethoxy)phenyl]-1H-indol-2-one

3,3-bis[5-tert-butyl-2-(2-piperazin-1-ylethoxy)phenyl]-1H-indol-2-one (PubChem CID 121289624) has the molecular formula C40H55N5O3 and a molecular weight of 653.91 g/mol. Its IUPAC name is 3,3-bis[5-tert-butyl-2-(2-piperazin-1-ylethoxy)phenyl]-1H-indol-2-one.

Molecular Properties

Compound Name3,3-bis[5-tert-butyl-2-(2-piperazin-1-ylethoxy)phenyl]-1H-indol-2-one
PubChem CID121289624
Molecular FormulaC40H55N5O3
Molecular Weight653.91 g/mol
Exact Mass653.43
IUPAC Name3,3-bis[5-tert-butyl-2-(2-piperazin-1-ylethoxy)phenyl]-1H-indol-2-one
SMILESCC(C)(C)c1ccc(OCCN2CCNCC2)c(C2(c3cc(C(C)(C)C)ccc3OCCN3CCNCC3)C(=O)Nc3ccccc32)c1
InChIInChI=1S/C40H55N5O3/c1-38(2,3)29-11-13-35(47-25-23-44-19-15-41-16-20-44)32(27-29)40(31-9-7-8-10-34(31)43-37(40)46)33-28-30(39(4,5)6)12-14-36(33)48-26-24-45-21-17-42-18-22-45/h7-14,27-28,41-42H,15-26H2,1-6H3,(H,43,46)
InChIKeyPCNSXNJAOOZMIS-UHFFFAOYSA-N
XLogP5.14
TPSA78.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.91
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis[5-tert-butyl-2-(2-piperazin-1-ylethoxy)phenyl]-1H-indol-2-one?
The IUPAC name of 3,3-bis[5-tert-butyl-2-(2-piperazin-1-ylethoxy)phenyl]-1H-indol-2-one (CID 121289624) is 3,3-bis[5-tert-butyl-2-(2-piperazin-1-ylethoxy)phenyl]-1H-indol-2-one.
What is the SMILES notation for 3,3-bis[5-tert-butyl-2-(2-piperazin-1-ylethoxy)phenyl]-1H-indol-2-one?
The canonical SMILES for 3,3-bis[5-tert-butyl-2-(2-piperazin-1-ylethoxy)phenyl]-1H-indol-2-one is CC(C)(C)c1ccc(OCCN2CCNCC2)c(C2(c3cc(C(C)(C)C)ccc3OCCN3CCNCC3)C(=O)Nc3ccccc32)c1.
What is the InChIKey of 3,3-bis[5-tert-butyl-2-(2-piperazin-1-ylethoxy)phenyl]-1H-indol-2-one?
The InChIKey is PCNSXNJAOOZMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H55N5O3/c1-38(2,3)29-11-13-35(47-25-23-44-19-15-41-16-20-44)32(27-29)40(31-9-7-8-10-34(31)43-37(40)46)33-28-30(39(4,5)6)12-14-36(33)48-26-24-45-21-17-42-18-22-45/h7-14,27-28,41-42H,15-26H2,1-6H3,(H,43,46).
What are the key properties of 3,3-bis[5-tert-butyl-2-(2-piperazin-1-ylethoxy)phenyl]-1H-indol-2-one?
3,3-bis[5-tert-butyl-2-(2-piperazin-1-ylethoxy)phenyl]-1H-indol-2-one has a molecular weight of 653.91 g/mol, XLogP of 5.14, 10 rotatable bonds, 3 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-piperazin-1-ylethoxy)phenyl]-1H-indol-2-one is sourced from PubChem (CID 121289624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).