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

C35H45N3O3 — CID 121289620

IUPAC3-(5-tert-butyl-2-hydroxyphenyl)-3-[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)ccc3O)C(=O)Nc3ccccc32)CC1
InChIInChI=1S/C35H45N3O3/c1-33(2,3)24-12-14-30(39)27(22-24)35(26-10-8-9-11-29(26)36-32(35)40)28-23-25(34(4,5)6)13-15-31(28)41-21-20-38-18-16-37(7)17-19-38/h8-15,22-23,39H,16-21H2,1-7H3,(H,36,40)
InChIKeyMXOLSEVHZDYZRT-UHFFFAOYSA-N
MW555.76 g/mol
LogP5.90
Rot. Bonds6

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

3-(5-tert-butyl-2-hydroxyphenyl)-3-[5-tert-butyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-indol-2-one (PubChem CID 121289620) has the molecular formula C35H45N3O3 and a molecular weight of 555.76 g/mol. Its IUPAC name is 3-(5-tert-butyl-2-hydroxyphenyl)-3-[5-tert-butyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-indol-2-one.

Molecular Properties

Compound Name3-(5-tert-butyl-2-hydroxyphenyl)-3-[5-tert-butyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-indol-2-one
PubChem CID121289620
Molecular FormulaC35H45N3O3
Molecular Weight555.76 g/mol
Exact Mass555.35
IUPAC Name3-(5-tert-butyl-2-hydroxyphenyl)-3-[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)ccc3O)C(=O)Nc3ccccc32)CC1
InChIInChI=1S/C35H45N3O3/c1-33(2,3)24-12-14-30(39)27(22-24)35(26-10-8-9-11-29(26)36-32(35)40)28-23-25(34(4,5)6)13-15-31(28)41-21-20-38-18-16-37(7)17-19-38/h8-15,22-23,39H,16-21H2,1-7H3,(H,36,40)
InChIKeyMXOLSEVHZDYZRT-UHFFFAOYSA-N
XLogP5.90
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.76
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-tert-butyl-2-hydroxyphenyl)-3-[5-tert-butyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-indol-2-one?
The IUPAC name of 3-(5-tert-butyl-2-hydroxyphenyl)-3-[5-tert-butyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-indol-2-one (CID 121289620) is 3-(5-tert-butyl-2-hydroxyphenyl)-3-[5-tert-butyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-indol-2-one.
What is the SMILES notation for 3-(5-tert-butyl-2-hydroxyphenyl)-3-[5-tert-butyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-indol-2-one?
The canonical SMILES for 3-(5-tert-butyl-2-hydroxyphenyl)-3-[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)ccc3O)C(=O)Nc3ccccc32)CC1.
What is the InChIKey of 3-(5-tert-butyl-2-hydroxyphenyl)-3-[5-tert-butyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-indol-2-one?
The InChIKey is MXOLSEVHZDYZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N3O3/c1-33(2,3)24-12-14-30(39)27(22-24)35(26-10-8-9-11-29(26)36-32(35)40)28-23-25(34(4,5)6)13-15-31(28)41-21-20-38-18-16-37(7)17-19-38/h8-15,22-23,39H,16-21H2,1-7H3,(H,36,40).
What are the key properties of 3-(5-tert-butyl-2-hydroxyphenyl)-3-[5-tert-butyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-indol-2-one?
3-(5-tert-butyl-2-hydroxyphenyl)-3-[5-tert-butyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-indol-2-one has a molecular weight of 555.76 g/mol, XLogP of 5.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-tert-butyl-2-hydroxyphenyl)-3-[5-tert-butyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-indol-2-one is sourced from PubChem (CID 121289620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).