(3S)-3-[5-tert-butyl-2-(2-hydroxyethoxy)phenyl]-3-(5-tert-butyl-2-hydroxyphenyl)-1H-indol-2-one

C30H35NO4 — CID 124680440

IUPAC(3S)-3-[5-tert-butyl-2-(2-hydroxyethoxy)phenyl]-3-(5-tert-butyl-2-hydroxyphenyl)-1H-indol-2-one
SMILESCC(C)(C)c1ccc(O)c([C@@]2(c3cc(C(C)(C)C)ccc3OCCO)C(=O)Nc3ccccc32)c1
InChIInChI=1S/C30H35NO4/c1-28(2,3)19-11-13-25(33)22(17-19)30(21-9-7-8-10-24(21)31-27(30)34)23-18-20(29(4,5)6)12-14-26(23)35-16-15-32/h7-14,17-18,32-33H,15-16H2,1-6H3,(H,31,34)/t30-/m0/s1
InChIKeyHLLRNVLAKFNISN-PMERELPUSA-N
MW473.61 g/mol
LogP5.64
Rot. Bonds5

About (3S)-3-[5-tert-butyl-2-(2-hydroxyethoxy)phenyl]-3-(5-tert-butyl-2-hydroxyphenyl)-1H-indol-2-one

(3S)-3-[5-tert-butyl-2-(2-hydroxyethoxy)phenyl]-3-(5-tert-butyl-2-hydroxyphenyl)-1H-indol-2-one (PubChem CID 124680440) has the molecular formula C30H35NO4 and a molecular weight of 473.61 g/mol. Its IUPAC name is (3S)-3-[5-tert-butyl-2-(2-hydroxyethoxy)phenyl]-3-(5-tert-butyl-2-hydroxyphenyl)-1H-indol-2-one.

Molecular Properties

Compound Name(3S)-3-[5-tert-butyl-2-(2-hydroxyethoxy)phenyl]-3-(5-tert-butyl-2-hydroxyphenyl)-1H-indol-2-one
PubChem CID124680440
Molecular FormulaC30H35NO4
Molecular Weight473.61 g/mol
Exact Mass473.26
IUPAC Name(3S)-3-[5-tert-butyl-2-(2-hydroxyethoxy)phenyl]-3-(5-tert-butyl-2-hydroxyphenyl)-1H-indol-2-one
SMILESCC(C)(C)c1ccc(O)c([C@@]2(c3cc(C(C)(C)C)ccc3OCCO)C(=O)Nc3ccccc32)c1
InChIInChI=1S/C30H35NO4/c1-28(2,3)19-11-13-25(33)22(17-19)30(21-9-7-8-10-24(21)31-27(30)34)23-18-20(29(4,5)6)12-14-26(23)35-16-15-32/h7-14,17-18,32-33H,15-16H2,1-6H3,(H,31,34)/t30-/m0/s1
InChIKeyHLLRNVLAKFNISN-PMERELPUSA-N
XLogP5.64
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.61
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[5-tert-butyl-2-(2-hydroxyethoxy)phenyl]-3-(5-tert-butyl-2-hydroxyphenyl)-1H-indol-2-one?
The IUPAC name of (3S)-3-[5-tert-butyl-2-(2-hydroxyethoxy)phenyl]-3-(5-tert-butyl-2-hydroxyphenyl)-1H-indol-2-one (CID 124680440) is (3S)-3-[5-tert-butyl-2-(2-hydroxyethoxy)phenyl]-3-(5-tert-butyl-2-hydroxyphenyl)-1H-indol-2-one.
What is the SMILES notation for (3S)-3-[5-tert-butyl-2-(2-hydroxyethoxy)phenyl]-3-(5-tert-butyl-2-hydroxyphenyl)-1H-indol-2-one?
The canonical SMILES for (3S)-3-[5-tert-butyl-2-(2-hydroxyethoxy)phenyl]-3-(5-tert-butyl-2-hydroxyphenyl)-1H-indol-2-one is CC(C)(C)c1ccc(O)c([C@@]2(c3cc(C(C)(C)C)ccc3OCCO)C(=O)Nc3ccccc32)c1.
What is the InChIKey of (3S)-3-[5-tert-butyl-2-(2-hydroxyethoxy)phenyl]-3-(5-tert-butyl-2-hydroxyphenyl)-1H-indol-2-one?
The InChIKey is HLLRNVLAKFNISN-PMERELPUSA-N. The full InChI is InChI=1S/C30H35NO4/c1-28(2,3)19-11-13-25(33)22(17-19)30(21-9-7-8-10-24(21)31-27(30)34)23-18-20(29(4,5)6)12-14-26(23)35-16-15-32/h7-14,17-18,32-33H,15-16H2,1-6H3,(H,31,34)/t30-/m0/s1.
What are the key properties of (3S)-3-[5-tert-butyl-2-(2-hydroxyethoxy)phenyl]-3-(5-tert-butyl-2-hydroxyphenyl)-1H-indol-2-one?
(3S)-3-[5-tert-butyl-2-(2-hydroxyethoxy)phenyl]-3-(5-tert-butyl-2-hydroxyphenyl)-1H-indol-2-one has a molecular weight of 473.61 g/mol, XLogP of 5.64, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[5-tert-butyl-2-(2-hydroxyethoxy)phenyl]-3-(5-tert-butyl-2-hydroxyphenyl)-1H-indol-2-one is sourced from PubChem (CID 124680440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).