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

C30H35N3O2 — CID 73349487

IUPAC3-[5-tert-butyl-2-(2-piperazin-1-ylethoxy)phenyl]-3-phenyl-1H-indol-2-one
SMILESCC(C)(C)c1ccc(OCCN2CCNCC2)c(C2(c3ccccc3)C(=O)Nc3ccccc32)c1
InChIInChI=1S/C30H35N3O2/c1-29(2,3)23-13-14-27(35-20-19-33-17-15-31-16-18-33)25(21-23)30(22-9-5-4-6-10-22)24-11-7-8-12-26(24)32-28(30)34/h4-14,21,31H,15-20H2,1-3H3,(H,32,34)
InChIKeyFCLSKIICSHHJIE-UHFFFAOYSA-N
MW469.63 g/mol
LogP4.55
Rot. Bonds6

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

3-[5-tert-butyl-2-(2-piperazin-1-ylethoxy)phenyl]-3-phenyl-1H-indol-2-one (PubChem CID 73349487) has the molecular formula C30H35N3O2 and a molecular weight of 469.63 g/mol. Its IUPAC name is 3-[5-tert-butyl-2-(2-piperazin-1-ylethoxy)phenyl]-3-phenyl-1H-indol-2-one.

Molecular Properties

Compound Name3-[5-tert-butyl-2-(2-piperazin-1-ylethoxy)phenyl]-3-phenyl-1H-indol-2-one
PubChem CID73349487
Molecular FormulaC30H35N3O2
Molecular Weight469.63 g/mol
Exact Mass469.27
IUPAC Name3-[5-tert-butyl-2-(2-piperazin-1-ylethoxy)phenyl]-3-phenyl-1H-indol-2-one
SMILESCC(C)(C)c1ccc(OCCN2CCNCC2)c(C2(c3ccccc3)C(=O)Nc3ccccc32)c1
InChIInChI=1S/C30H35N3O2/c1-29(2,3)23-13-14-27(35-20-19-33-17-15-31-16-18-33)25(21-23)30(22-9-5-4-6-10-22)24-11-7-8-12-26(24)32-28(30)34/h4-14,21,31H,15-20H2,1-3H3,(H,32,34)
InChIKeyFCLSKIICSHHJIE-UHFFFAOYSA-N
XLogP4.55
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.63
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-tert-butyl-2-(2-piperazin-1-ylethoxy)phenyl]-3-phenyl-1H-indol-2-one?
The IUPAC name of 3-[5-tert-butyl-2-(2-piperazin-1-ylethoxy)phenyl]-3-phenyl-1H-indol-2-one (CID 73349487) is 3-[5-tert-butyl-2-(2-piperazin-1-ylethoxy)phenyl]-3-phenyl-1H-indol-2-one.
What is the SMILES notation for 3-[5-tert-butyl-2-(2-piperazin-1-ylethoxy)phenyl]-3-phenyl-1H-indol-2-one?
The canonical SMILES for 3-[5-tert-butyl-2-(2-piperazin-1-ylethoxy)phenyl]-3-phenyl-1H-indol-2-one is CC(C)(C)c1ccc(OCCN2CCNCC2)c(C2(c3ccccc3)C(=O)Nc3ccccc32)c1.
What is the InChIKey of 3-[5-tert-butyl-2-(2-piperazin-1-ylethoxy)phenyl]-3-phenyl-1H-indol-2-one?
The InChIKey is FCLSKIICSHHJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O2/c1-29(2,3)23-13-14-27(35-20-19-33-17-15-31-16-18-33)25(21-23)30(22-9-5-4-6-10-22)24-11-7-8-12-26(24)32-28(30)34/h4-14,21,31H,15-20H2,1-3H3,(H,32,34).
What are the key properties of 3-[5-tert-butyl-2-(2-piperazin-1-ylethoxy)phenyl]-3-phenyl-1H-indol-2-one?
3-[5-tert-butyl-2-(2-piperazin-1-ylethoxy)phenyl]-3-phenyl-1H-indol-2-one has a molecular weight of 469.63 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-tert-butyl-2-(2-piperazin-1-ylethoxy)phenyl]-3-phenyl-1H-indol-2-one is sourced from PubChem (CID 73349487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).